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NCID-ZINC01621752

 MMsINC code: MMs02269606
Type: Neutral
Formula: C11H18N2O2
SMILES:   O(C(=O)C1N(CCC1)CCCC#N)CC
InChI:   InChI=1/C11H18N2O2/c1-2-15-11(14)10-6-5-9-13(10)8-4-3-7-12/h10H,2-6,8-9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=31.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -1.23725  SlogP: 1.31768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712638  Sterimol/B1: 2.80899  Sterimol/B2: 2.82545  Sterimol/B3: 3.1803
  Sterimol/B4: 6.55851  Sterimol/L: 15.102 
 
 Surface and Volume Properties
  Accessible surface: 467.072  Positive charged surface: 347.016  Negative charged surface: 120.056  Volume: 219.625
  Hydrophobic surface: 332.535  Hydrophilic surface: 134.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02269607
NCID-ZINC01621752