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CHEMBRIDGE-ZINC02837505

 MMsINC code: MMs00723231
Type: Neutral
Formula: C12H21NO2
SMILES:   O(C(CC#CCN(CC)CC)C)C(=O)C
InChI:   InChI=1/C12H21NO2/c1-5-13(6-2)10-8-7-9-11(3)15-12(4)14/h11H,5-6,9-10H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=27.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.69575  SlogP: 1.67331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103013  Sterimol/B1: 2.52173  Sterimol/B2: 2.95885  Sterimol/B3: 4.73691
  Sterimol/B4: 6.38419  Sterimol/L: 12.7381 
 
 Surface and Volume Properties
  Accessible surface: 484.819  Positive charged surface: 342.961  Negative charged surface: 141.858  Volume: 238.375
  Hydrophobic surface: 354.421  Hydrophilic surface: 130.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00723232
CHEMBRIDGE-ZINC02837505