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PUBCHEM-ZINC05592085

 MMsINC code: MMs03316280
Type: Neutral
Formula: C8H13NO3
SMILES:   O(C(=O)C(=O)N1CCCC1)CC
InChI:   InChI=1/C8H13NO3/c1-2-12-8(11)7(10)9-5-3-4-6-9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.94488  SlogP: 0.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409378  Sterimol/B1: 2.81845  Sterimol/B2: 2.86755  Sterimol/B3: 3.61193
  Sterimol/B4: 3.67477  Sterimol/L: 13.1125 
 
 Surface and Volume Properties
  Accessible surface: 380.155  Positive charged surface: 286.896  Negative charged surface: 93.2594  Volume: 167.375
  Hydrophobic surface: 283.062  Hydrophilic surface: 97.093
 
 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.