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NCID-ZINC01565305

 MMsINC code: MMs02226893
Type: Neutral
Formula: C13H18O2
SMILES:   OC1(CCCCC1CO)c1ccccc1
InChI:   InChI=1/C13H18O2/c14-10-12-8-4-5-9-13(12,15)11-6-2-1-3-7-11/h1-3,6-7,12,14-15H,4-5,8-10H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -2.29906  SlogP: 2.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236323  Sterimol/B1: 3.35869  Sterimol/B2: 3.67092  Sterimol/B3: 4.26082
  Sterimol/B4: 4.69008  Sterimol/L: 12.0424 
 
 Surface and Volume Properties
  Accessible surface: 407.245  Positive charged surface: 284.923  Negative charged surface: 122.322  Volume: 214.25
  Hydrophobic surface: 331.428  Hydrophilic surface: 75.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.