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CHEMDIV-ZINC04670161

 MMsINC code: MMs00940940
Type: Neutral
Formula: C13H15NO4
SMILES:   O1c2c(N(CC(O)=O)C(=O)C1CC)cc(cc2)C
InChI:   InChI=1/C13H15NO4/c1-3-10-13(17)14(7-12(15)16)9-6-8(2)4-5-11(9)18-10/h4-6,10H,3,7H2,1-2H3,(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.67894  SlogP: 1.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123794  Sterimol/B1: 2.597  Sterimol/B2: 3.72289  Sterimol/B3: 4.28715
  Sterimol/B4: 6.52259  Sterimol/L: 11.7987 
 
 Surface and Volume Properties
  Accessible surface: 454.758  Positive charged surface: 278.856  Negative charged surface: 175.902  Volume: 233.125
  Hydrophobic surface: 292.786  Hydrophilic surface: 161.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00940941
CHEMDIV-ZINC04670161