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NCID-ZINC05022153

 MMsINC code: MMs02428808
Type: Neutral
Formula: C17H31NO2
SMILES:   O1CCCCC1CNC(=O)CCCCCCCCC=C
InChI:   InChI=1/C17H31NO2/c1-2-3-4-5-6-7-8-9-13-17(19)18-15-16-12-10-11-14-20-16/h2,16H,1,3-15H2,(H,18,19)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=19.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.44 g/mol  logS: -4.63819  SlogP: 3.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154533  Sterimol/B1: 2.32368  Sterimol/B2: 3.57399  Sterimol/B3: 3.62046
  Sterimol/B4: 4.01006  Sterimol/L: 23.0638 
 
 Surface and Volume Properties
  Accessible surface: 645.241  Positive charged surface: 511.957  Negative charged surface: 133.285  Volume: 316.125
  Hydrophobic surface: 538.808  Hydrophilic surface: 106.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.