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PUBCHEM-ZINC00874153

 MMsINC code: MMs02740410
Type: Neutral
Formula: C18H15NO3
SMILES:   Oc1ccc(cc1-c1nc2c(cc(cc2)C)c(c1)C(O)=O)C
InChI:   InChI=1/C18H15NO3/c1-10-3-5-15-12(7-10)13(18(21)22)9-16(19-15)14-8-11(2)4-6-17(14)20/h3-9,20H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -4.92389  SlogP: 3.92244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544465  Sterimol/B1: 3.28792  Sterimol/B2: 4.03389  Sterimol/B3: 4.12825
  Sterimol/B4: 6.31269  Sterimol/L: 15.4855 
 
 Surface and Volume Properties
  Accessible surface: 533.979  Positive charged surface: 312.616  Negative charged surface: 211.696  Volume: 280.375
  Hydrophobic surface: 391.722  Hydrophilic surface: 142.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02740411
PUBCHEM-ZINC00874153