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PUBCHEM-ZINC01436232

 MMsINC code: MMs02805460
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(C)(C)C)C(=O)NC1(CCCCC1)CO
InChI:   InChI=1/C12H23NO3/c1-11(2,3)16-10(15)13-12(9-14)7-5-4-6-8-12/h14H,4-9H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=37.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -2.09016  SlogP: 2.2063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159492  Sterimol/B1: 2.3462  Sterimol/B2: 3.11803  Sterimol/B3: 4.59346
  Sterimol/B4: 6.35296  Sterimol/L: 12.1737 
 
 Surface and Volume Properties
  Accessible surface: 454.027  Positive charged surface: 348.205  Negative charged surface: 105.822  Volume: 236.25
  Hydrophobic surface: 334.035  Hydrophilic surface: 119.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.