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PUBCHEM-ZINC04114994

 MMsINC code: MMs03092534
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(CC)c1cc(ccc1)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO5/c1-4-30-19-8-5-7-18(15-19)21-20(22(26)17-11-9-16(2)10-12-17)23(27)24(28)25(21)13-6-14-29-3/h5,7-12,15,20-21H,4,6,13-14H2,1-3H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1027 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: 0.146341  Sterimol/B1: 2.22958  Sterimol/B2: 4.14838  Sterimol/B3: 5.52344
  Sterimol/B4: 10.7997  Sterimol/L: 17.2934 
 
 Surface and Volume Properties
  Accessible surface: 679.335  Positive charged surface: 469.238  Negative charged surface: 210.097  Volume: 402.75
  Hydrophobic surface: 543.427  Hydrophilic surface: 135.908
 
 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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Parent related molecule:


MMs03092532
PUBCHEM-ZINC04114994