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PUBCHEM-ZINC06293026

 MMsINC code: MMs03660498
Type: Neutral
Formula: C11H21NO3
SMILES:   OC(C(C\C=C\C)C)C(N(C)C)C(O)=O
InChI:   InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=105.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -1.02072  SlogP: 0.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145488  Sterimol/B1: 2.82701  Sterimol/B2: 4.05328  Sterimol/B3: 4.32723
  Sterimol/B4: 4.8882  Sterimol/L: 13.1842 
 
 Surface and Volume Properties
  Accessible surface: 440.857  Positive charged surface: 319.159  Negative charged surface: 121.699  Volume: 223.625
  Hydrophobic surface: 306.281  Hydrophilic surface: 134.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.