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NCID-ZINC04530434

 MMsINC code: MMs02389904
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CCCCCCC1C
InChI:   InChI=1/C9H16O/c1-8-6-4-2-3-5-7-9(8)10/h8H,2-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.98554  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250769  Sterimol/B1: 2.7943  Sterimol/B2: 3.72955  Sterimol/B3: 3.83637
  Sterimol/B4: 4.58125  Sterimol/L: 9.35776 
 
 Surface and Volume Properties
  Accessible surface: 325.291  Positive charged surface: 233.371  Negative charged surface: 91.9197  Volume: 156.875
  Hydrophobic surface: 277.804  Hydrophilic surface: 47.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.