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PUBCHEM-ZINC04976224

 MMsINC code: MMs03187001
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NC(CC1)C(OCCCC)=O
InChI:   InChI=1/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.44801  SlogP: 0.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433572  Sterimol/B1: 2.96287  Sterimol/B2: 3.03413  Sterimol/B3: 3.06948
  Sterimol/B4: 3.87459  Sterimol/L: 14.7261 
 
 Surface and Volume Properties
  Accessible surface: 417.35  Positive charged surface: 299.435  Negative charged surface: 117.915  Volume: 184.375
  Hydrophobic surface: 282.626  Hydrophilic surface: 134.724
 
 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.