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PUBCHEM-ZINC03752445

 MMsINC code: MMs03070208
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(O)=O)cc1
InChI:   InChI=1/C20H21NO3/c1-4-24-14-7-8-18-16(10-14)17(11-19(22)23)20(21-18)15-9-12(2)5-6-13(15)3/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.42626  SlogP: 4.47751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111863  Sterimol/B1: 3.97258  Sterimol/B2: 5.02154  Sterimol/B3: 5.10173
  Sterimol/B4: 5.19234  Sterimol/L: 17.4553 
 
 Surface and Volume Properties
  Accessible surface: 596.495  Positive charged surface: 380.353  Negative charged surface: 214.214  Volume: 322.125
  Hydrophobic surface: 457.25  Hydrophilic surface: 139.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03070209
PUBCHEM-ZINC03752445