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ACROSORGANICS-ZINC02583453

 MMsINC code: MMs00014816
Type: Neutral
Formula: C6H11NO3
SMILES:   O1CCC(N)(CC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.02724  SlogP: -0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327992  Sterimol/B1: 2.39313  Sterimol/B2: 2.7984  Sterimol/B3: 3.90493
  Sterimol/B4: 4.98483  Sterimol/L: 9.18631 
 
 Surface and Volume Properties
  Accessible surface: 307.644  Positive charged surface: 235.233  Negative charged surface: 72.4103  Volume: 133.125
  Hydrophobic surface: 166.96  Hydrophilic surface: 140.684
 
 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


MMs00014817
ACROSORGANICS-ZINC02583453