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PUBCHEM-ZINC03660077

 MMsINC code: MMs03035823
Type: Neutral
Formula: C9H17NO3
SMILES:   OC1CCCCC1NC(C(O)=O)C
InChI:   InChI=1/C9H17NO3/c1-6(9(12)13)10-7-4-2-3-5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=37.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.43391  SlogP: 0.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168644  Sterimol/B1: 2.1634  Sterimol/B2: 2.76899  Sterimol/B3: 4.89735
  Sterimol/B4: 4.90444  Sterimol/L: 11.9952 
 
 Surface and Volume Properties
  Accessible surface: 393.738  Positive charged surface: 282.941  Negative charged surface: 110.797  Volume: 185.875
  Hydrophobic surface: 231.598  Hydrophilic surface: 162.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.