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PUBCHEM-ZINC06620925

 MMsINC code: MMs03823869
Type: Neutral
Formula: C24H27NO5
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO5/c1-4-13-30-19-7-5-6-18(15-19)22(26)20-21(17-10-8-16(2)9-11-17)25(12-14-29-3)24(28)23(20)27/h5-11,15,20-21H,4,12-14H2,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.95686  SlogP: 3.47722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101572  Sterimol/B1: 3.56505  Sterimol/B2: 5.8968  Sterimol/B3: 6.44555
  Sterimol/B4: 6.65578  Sterimol/L: 18.1946 
 
 Surface and Volume Properties
  Accessible surface: 721.995  Positive charged surface: 476.823  Negative charged surface: 245.172  Volume: 404.75
  Hydrophobic surface: 600.198  Hydrophilic surface: 121.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03823870
PUBCHEM-ZINC06620925


MMs03823871
PUBCHEM-ZINC06620925


MMs03823872
PUBCHEM-ZINC06620925