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ACROSORGANICS-ZINC00155166

 MMsINC code: MMs00005069
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.64526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.30518  SlogP: 0.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805756  Sterimol/B1: 2.9088  Sterimol/B2: 3.32664  Sterimol/B3: 3.51319
  Sterimol/B4: 4.34538  Sterimol/L: 12.4007 
 
 Surface and Volume Properties
  Accessible surface: 373.995  Positive charged surface: 274.106  Negative charged surface: 99.8888  Volume: 167.5
  Hydrophobic surface: 272.894  Hydrophilic surface: 101.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.