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APOLLO-ZINC04280508

 MMsINC code: MMs00057907
Type: Neutral
Formula: C9H15NO
SMILES:   O=CNCCC=1CCCCC=1
InChI:   InChI=1/C9H15NO/c11-8-10-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -1.62674  SlogP: 1.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114644  Sterimol/B1: 3.2589  Sterimol/B2: 3.48903  Sterimol/B3: 3.60847
  Sterimol/B4: 3.66381  Sterimol/L: 12.4739 
 
 Surface and Volume Properties
  Accessible surface: 370.958  Positive charged surface: 287.555  Negative charged surface: 83.4031  Volume: 168
  Hydrophobic surface: 269.403  Hydrophilic surface: 101.555
 
 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.