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PUBCHEM-ZINC05566342

 MMsINC code: MMs03308621
Type: Neutral
Formula: C10H19NO3
SMILES:   OC(C(C\C=C\C)C)C(NC)C(O)=O
InChI:   InChI=1/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=50.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.88977  SlogP: 0.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100112  Sterimol/B1: 2.91634  Sterimol/B2: 3.85  Sterimol/B3: 3.94991
  Sterimol/B4: 4.44324  Sterimol/L: 14.0205 
 
 Surface and Volume Properties
  Accessible surface: 432.156  Positive charged surface: 309.957  Negative charged surface: 122.2  Volume: 207.625
  Hydrophobic surface: 271.566  Hydrophilic surface: 160.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.