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PUBCHEM-ZINC03756728

 MMsINC code: MMs03071377
Type: Ionized
Formula: C20H18NO3-
SMILES:   O(C)c1ccc(cc1-c1nc2c(cccc2CC)c(c1)C(=O)[O-])C
InChI:   InChI=1/C20H19NO3/c1-4-13-6-5-7-14-15(20(22)23)11-17(21-19(13)14)16-10-12(2)8-9-18(16)24-3/h5-11H,4H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -5.79844  SlogP: 3.14469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149486  Sterimol/B1: 2.45103  Sterimol/B2: 3.82225  Sterimol/B3: 4.35194
  Sterimol/B4: 9.36572  Sterimol/L: 14.3859 
 
 Surface and Volume Properties
  Accessible surface: 558.468  Positive charged surface: 323.836  Negative charged surface: 228.504  Volume: 315.5
  Hydrophobic surface: 442.399  Hydrophilic surface: 116.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03071376
PUBCHEM-ZINC03756728