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NCID-ZINC01694896

MMsINC code: MMs02326005

Type: Neutral
Formula: C16H22O
SMILES:   Oc1ccc(cc1)CC(C)C1CCC(=CC1)C
InChI:   InChI=1/C16H22O/c1-12-3-7-15(8-4-12)13(2)11-14-5-9-16(17)10-6-14/h3,5-6,9-10,13,15,17H,4,7-8,11H2,1-2H3/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.351 g/mol  logS: -4.68265  SlogP: 4.31717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619454  Sterimol/B1: 3.27654  Sterimol/B2: 3.33502  Sterimol/B3: 3.34994
  Sterimol/B4: 4.37541  Sterimol/L: 15.8272 
 
 Surface and Volume Properties
  Accessible surface: 485.315  Positive charged surface: 324.191  Negative charged surface: 161.124  Volume: 256
  Hydrophobic surface: 399.234  Hydrophilic surface: 86.081
 
 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.