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NCID-ZINC04748363

 MMsINC code: MMs02400323
Type: Neutral
Formula: C10H18O
SMILES:   OC(CCC1CCC=CC1)C
InChI:   InChI=1/C10H18O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.06915  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078586  Sterimol/B1: 2.68368  Sterimol/B2: 3.1512  Sterimol/B3: 3.4011
  Sterimol/B4: 4.35117  Sterimol/L: 12.4932 
 
 Surface and Volume Properties
  Accessible surface: 380.106  Positive charged surface: 285.493  Negative charged surface: 94.6134  Volume: 180.5
  Hydrophobic surface: 285.514  Hydrophilic surface: 94.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.