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NCID-ZINC04410806

 MMsINC code: MMs02385607
Type: Neutral
Formula: C15H22O2
SMILES:   O1C(CCC)C(COC1c1ccccc1)CC
InChI:   InChI=1/C15H22O2/c1-3-8-14-12(4-2)11-16-15(17-14)13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,3-4,8,11H2,1-2H3/t12-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -3.63625  SlogP: 4.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139225  Sterimol/B1: 2.47466  Sterimol/B2: 2.89483  Sterimol/B3: 4.40254
  Sterimol/B4: 8.27486  Sterimol/L: 14.0288 
 
 Surface and Volume Properties
  Accessible surface: 485.096  Positive charged surface: 335.262  Negative charged surface: 149.834  Volume: 254.5
  Hydrophobic surface: 430.24  Hydrophilic surface: 54.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.