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KEYORGANICS-ZINC04014630

 MMsINC code: MMs02116241
Type: Neutral
Formula: C17H15NO4
SMILES:   Oc1cc(ccc1)C(N1Cc2c(cccc2)C1=O)CC(O)=O
InChI:   InChI=1/C17H15NO4/c19-13-6-3-5-11(8-13)15(9-16(20)21)18-10-12-4-1-2-7-14(12)17(18)22/h1-8,15,19H,9-10H2,(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -2.83113  SlogP: 2.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207413  Sterimol/B1: 2.65923  Sterimol/B2: 3.47292  Sterimol/B3: 4.94988
  Sterimol/B4: 7.76074  Sterimol/L: 13.7086 
 
 Surface and Volume Properties
  Accessible surface: 515.636  Positive charged surface: 290.524  Negative charged surface: 225.112  Volume: 273.75
  Hydrophobic surface: 344.039  Hydrophilic surface: 171.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02116242
KEYORGANICS-ZINC04014630