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PUBCHEM-ZINC06620781

 MMsINC code: MMs03823456
Type: Neutral
Formula: C24H27NO5
SMILES:   O(CCCC)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H27NO5/c1-3-4-14-30-19-12-8-11-18(16-19)22(26)20-21(17-9-6-5-7-10-17)25(13-15-29-2)24(28)23(20)27/h5-12,16,20-21H,3-4,13-15H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.99816  SlogP: 3.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654621  Sterimol/B1: 3.57463  Sterimol/B2: 5.65654  Sterimol/B3: 6.00852
  Sterimol/B4: 7.31052  Sterimol/L: 19.2083 
 
 Surface and Volume Properties
  Accessible surface: 727.123  Positive charged surface: 482.645  Negative charged surface: 244.479  Volume: 403.125
  Hydrophobic surface: 607.957  Hydrophilic surface: 119.166
 
 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


MMs03823458
PUBCHEM-ZINC06620781


MMs03823457
PUBCHEM-ZINC06620781


MMs03823459
PUBCHEM-ZINC06620781