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IFLAB-ZINC03957226

 MMsINC code: MMs02007246
Type: Neutral
Formula: C15H29NO
SMILES:   O=C(NC1CCCCCCCCCCC1)CC
InChI:   InChI=1/C15H29NO/c1-2-15(17)16-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.403 g/mol  logS: -4.5347  SlogP: 4.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118599  Sterimol/B1: 2.48386  Sterimol/B2: 4.48272  Sterimol/B3: 4.58938
  Sterimol/B4: 5.46666  Sterimol/L: 14.4254 
 
 Surface and Volume Properties
  Accessible surface: 493.145  Positive charged surface: 375.05  Negative charged surface: 118.095  Volume: 277.25
  Hydrophobic surface: 437.594  Hydrophilic surface: 55.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.