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NCID-ZINC01720739

 MMsINC code: MMs02345670
Type: Neutral
Formula: C9H16O
SMILES:   OC1CCCCC\C=C\C1
InChI:   InChI=1/C9H16O/c10-9-7-5-3-1-2-4-6-8-9/h3,5,9-10H,1-2,4,6-8H2/b5-3+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.55393  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31409  Sterimol/B1: 2.36049  Sterimol/B2: 2.82797  Sterimol/B3: 4.00044
  Sterimol/B4: 4.46866  Sterimol/L: 9.12286 
 
 Surface and Volume Properties
  Accessible surface: 324.543  Positive charged surface: 250.432  Negative charged surface: 74.1109  Volume: 156.75
  Hydrophobic surface: 270.349  Hydrophilic surface: 54.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.