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KEYORGANICS-ZINC04050541

 MMsINC code: MMs02118872
Type: Neutral
Formula: C17H15NO4
SMILES:   Oc1ccc(cc1)CC(N1Cc2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C17H15NO4/c19-13-7-5-11(6-8-13)9-15(17(21)22)18-10-12-3-1-2-4-14(12)16(18)20/h1-8,15,19H,9-10H2,(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.01068  SlogP: 2.31027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164461  Sterimol/B1: 3.23061  Sterimol/B2: 4.10259  Sterimol/B3: 4.27794
  Sterimol/B4: 8.07125  Sterimol/L: 12.8418 
 
 Surface and Volume Properties
  Accessible surface: 508.386  Positive charged surface: 291.971  Negative charged surface: 216.415  Volume: 275.125
  Hydrophobic surface: 347.128  Hydrophilic surface: 161.258
 
 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


MMs02118873
KEYORGANICS-ZINC04050541