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PUBCHEM-ZINC03742317

 MMsINC code: MMs03067258
Type: Ionized
Formula: C20H20NO3-
SMILES:   O(CC)c1cc(ccc1)-c1[nH]c2c(c1CC(=O)[O-])c(ccc2C)C
InChI:   InChI=1/C20H21NO3/c1-4-24-15-7-5-6-14(10-15)20-16(11-17(22)23)18-12(2)8-9-13(3)19(18)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -5.37326  SlogP: 3.14281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07843  Sterimol/B1: 2.53052  Sterimol/B2: 5.04859  Sterimol/B3: 5.33704
  Sterimol/B4: 6.00605  Sterimol/L: 16.2792 
 
 Surface and Volume Properties
  Accessible surface: 578.572  Positive charged surface: 341.895  Negative charged surface: 232.292  Volume: 322.375
  Hydrophobic surface: 471.844  Hydrophilic surface: 106.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03067257
PUBCHEM-ZINC03742317