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NCID-ZINC04995529

 MMsINC code: MMs02426149
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)C1CC(CC=C1)C(CCCC)C#N
InChI:   InChI=1/C13H19NO2/c1-2-3-5-12(9-14)10-6-4-7-11(8-10)13(15)16/h4,7,10-12H,2-3,5-6,8H2,1H3,(H,15,16)/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.47771  SlogP: 2.98338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491137  Sterimol/B1: 2.61883  Sterimol/B2: 3.2372  Sterimol/B3: 4.65171
  Sterimol/B4: 4.8583  Sterimol/L: 15.5519 
 
 Surface and Volume Properties
  Accessible surface: 460.69  Positive charged surface: 304.916  Negative charged surface: 155.775  Volume: 233.375
  Hydrophobic surface: 261.74  Hydrophilic surface: 198.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02426150
NCID-ZINC04995529