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ASINEX-ZINC00198387

 MMsINC code: MMs00090722
Type: Neutral
Formula: C12H23NO3
SMILES:   OC(C(CO)(C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H23NO3/c1-12(2,8-14)10(15)11(16)13-9-6-4-3-5-7-9/h9-10,14-15H,3-8H2,1-2H3,(H,13,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.43448  SlogP: 0.8147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139864  Sterimol/B1: 2.28583  Sterimol/B2: 3.46793  Sterimol/B3: 4.82733
  Sterimol/B4: 5.5129  Sterimol/L: 12.8654 
 
 Surface and Volume Properties
  Accessible surface: 444.622  Positive charged surface: 326.529  Negative charged surface: 118.093  Volume: 236.375
  Hydrophobic surface: 301.256  Hydrophilic surface: 143.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.