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SPECS-ZINC04671487

 MMsINC code: MMs03943630
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.6146 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: 0.096135  Sterimol/B1: 2.03954  Sterimol/B2: 2.57805  Sterimol/B3: 3.66568
  Sterimol/B4: 6.41811  Sterimol/L: 13.2816 
 
 Surface and Volume Properties
  Accessible surface: 425.685  Positive charged surface: 318.714  Negative charged surface: 106.972  Volume: 196.875
  Hydrophobic surface: 246.168  Hydrophilic surface: 179.517
 
 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.