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PUBCHEM-ZINC04203981

MMsINC code: MMs03099925

Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C1CNCC1CCO
InChI:   InChI=1/C7H13NO3/c9-2-1-5-3-8-4-6(5)7(10)11/h5-6,8-9H,1-4H2,(H,10,11)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.6658  SlogP: -0.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150093  Sterimol/B1: 2.49221  Sterimol/B2: 2.8634  Sterimol/B3: 3.5995
  Sterimol/B4: 4.88305  Sterimol/L: 11.0387 
 
 Surface and Volume Properties
  Accessible surface: 348.35  Positive charged surface: 267.934  Negative charged surface: 80.4165  Volume: 150.625
  Hydrophobic surface: 171.944  Hydrophilic surface: 176.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.