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NCID-ZINC01585335

 MMsINC code: MMs02241718
Type: Neutral
Formula: C14H20O
SMILES:   OC1(CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C14H20O/c1-12-7-5-6-10-14(12,15)11-13-8-3-2-4-9-13/h2-4,8-9,12,15H,5-7,10-11H2,1H3/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.313 g/mol  logS: -2.89028  SlogP: 3.17027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203852  Sterimol/B1: 2.18048  Sterimol/B2: 2.67094  Sterimol/B3: 4.89191
  Sterimol/B4: 5.43553  Sterimol/L: 12.2406 
 
 Surface and Volume Properties
  Accessible surface: 410.822  Positive charged surface: 275.327  Negative charged surface: 135.495  Volume: 223.875
  Hydrophobic surface: 372.378  Hydrophilic surface: 38.444
 
 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.