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PUBCHEM-ZINC04102229

 MMsINC code: MMs03091720
Type: Neutral
Formula: C8H13NO3
SMILES:   O1CCC(NC(=O)CCC)C1=O
InChI:   InChI=1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.24624  SlogP: 0.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653764  Sterimol/B1: 2.85641  Sterimol/B2: 2.9797  Sterimol/B3: 3.27521
  Sterimol/B4: 4.42385  Sterimol/L: 13.0023 
 
 Surface and Volume Properties
  Accessible surface: 377.739  Positive charged surface: 269.072  Negative charged surface: 108.668  Volume: 166.5
  Hydrophobic surface: 248.116  Hydrophilic surface: 129.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.