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MAYBRIDGE-ZINC00166095

 MMsINC code: MMs02145124
Type: Neutral
Formula: C9H11NO4
SMILES:   o1nc(C(OCC)=O)c(C(=O)C)c1C
InChI:   InChI=1/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -1.51875  SlogP: 1.36232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446632  Sterimol/B1: 2.80104  Sterimol/B2: 3.56489  Sterimol/B3: 3.63164
  Sterimol/B4: 4.92756  Sterimol/L: 12.8419 
 
 Surface and Volume Properties
  Accessible surface: 411.195  Positive charged surface: 235.882  Negative charged surface: 175.313  Volume: 181.375
  Hydrophobic surface: 285.504  Hydrophilic surface: 125.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.