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SPECS-ZINC04671484

 MMsINC code: MMs03943627
Type: Neutral
Formula: C9H19NO3
SMILES:   OC(CC(=O)NC(C(C)C)CO)C
InChI:   InChI=1/C9H19NO3/c1-6(2)8(5-11)10-9(13)4-7(3)12/h6-8,11-12H,4-5H2,1-3H3,(H,10,13)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.29791  SlogP: -0.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979628  Sterimol/B1: 2.89587  Sterimol/B2: 3.37056  Sterimol/B3: 3.74541
  Sterimol/B4: 4.69792  Sterimol/L: 13.2415 
 
 Surface and Volume Properties
  Accessible surface: 426.044  Positive charged surface: 318.19  Negative charged surface: 107.855  Volume: 196.5
  Hydrophobic surface: 246.194  Hydrophilic surface: 179.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.