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NCID-ZINC01690367

 MMsINC code: MMs02322683
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(C(N1CCCCC1)C(O)=O)C
InChI:   InChI=1/C9H17NO3/c1-7(11)8(9(12)13)10-5-3-2-4-6-10/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=69.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.36309  SlogP: 0.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307759  Sterimol/B1: 2.1954  Sterimol/B2: 2.9846  Sterimol/B3: 4.38214
  Sterimol/B4: 6.36456  Sterimol/L: 10.0795 
 
 Surface and Volume Properties
  Accessible surface: 372.106  Positive charged surface: 279.855  Negative charged surface: 92.2514  Volume: 184
  Hydrophobic surface: 245.991  Hydrophilic surface: 126.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.