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NCID-ZINC01699281

 MMsINC code: MMs02329459
Type: Neutral
Formula: C16H18O
SMILES:   Oc1ccc(cc1C1CCC=C1)C1CCC=C1
InChI:   InChI=1/C16H18O/c17-16-10-9-14(12-5-1-2-6-12)11-15(16)13-7-3-4-8-13/h1,3,5,7,9-13,17H,2,4,6,8H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -3.88606  SlogP: 4.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116807  Sterimol/B1: 3.47089  Sterimol/B2: 3.67231  Sterimol/B3: 3.92162
  Sterimol/B4: 5.59178  Sterimol/L: 13.3032 
 
 Surface and Volume Properties
  Accessible surface: 473.676  Positive charged surface: 322.183  Negative charged surface: 151.492  Volume: 242.875
  Hydrophobic surface: 367.628  Hydrophilic surface: 106.048
 
 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.