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PUBCHEM-ZINC06293027

 MMsINC code: MMs03660499
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-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7154 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: 0.101123  Sterimol/B1: 3.05098  Sterimol/B2: 3.78521  Sterimol/B3: 4.16774
  Sterimol/B4: 4.74564  Sterimol/L: 14.2082 
 
 Surface and Volume Properties
  Accessible surface: 444.364  Positive charged surface: 334.224  Negative charged surface: 110.14  Volume: 225.625
  Hydrophobic surface: 308.994  Hydrophilic surface: 135.37
 
 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.