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NCID-ZINC01692787

 MMsINC code: MMs02324389
Type: Neutral
Formula: C16H14O
SMILES:   O(C(C)=C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C16H14O/c1-11(17-2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.287 g/mol  logS: -4.5164  SlogP: 3.90999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427524  Sterimol/B1: 2.30846  Sterimol/B2: 2.38811  Sterimol/B3: 3.62591
  Sterimol/B4: 8.84382  Sterimol/L: 12.2956 
 
 Surface and Volume Properties
  Accessible surface: 439.311  Positive charged surface: 263.99  Negative charged surface: 164.472  Volume: 235
  Hydrophobic surface: 433.342  Hydrophilic surface: 5.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.