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ACROSORGANICS-ZINC04105035

 MMsINC code: MMs00016639
Type: Neutral
Formula: C7H13NO3
SMILES:   O1CCN(CC1)CC(OC)=O
InChI:   InChI=1/C7H13NO3/c1-10-7(9)6-8-2-4-11-5-3-8/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.18808  SlogP: -0.5084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0829272  Sterimol/B1: 2.85035  Sterimol/B2: 3.31671  Sterimol/B3: 3.7779
  Sterimol/B4: 3.90025  Sterimol/L: 11.9825 
 
 Surface and Volume Properties
  Accessible surface: 353.53  Positive charged surface: 312.552  Negative charged surface: 40.9771  Volume: 156.125
  Hydrophobic surface: 301.496  Hydrophilic surface: 52.034
 
 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.