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PUBCHEM-ZINC03759998

 MMsINC code: MMs03073051
Type: Ionized
Formula: C20H20NO3-
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(=O)[O-]
InChI:   InChI=1/C20H21NO3/c1-12(2)13-7-8-18-16(10-13)17(11-19(22)23)20(21-18)14-5-4-6-15(9-14)24-3/h4-10,12,21H,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)=63.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.384 g/mol  logS: -5.91602  SlogP: 3.25927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468369  Sterimol/B1: 2.41711  Sterimol/B2: 3.43288  Sterimol/B3: 4.4741
  Sterimol/B4: 6.55595  Sterimol/L: 17.1899 
 
 Surface and Volume Properties
  Accessible surface: 588.932  Positive charged surface: 365.533  Negative charged surface: 219.225  Volume: 323.125
  Hydrophobic surface: 448.551  Hydrophilic surface: 140.381
 
 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:


MMs03073050
PUBCHEM-ZINC03759998