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AURORAFEINCHEMIE-ZINC04072049

 MMsINC code: MMs00465738
Type: Neutral
Formula: C15H16O
SMILES:   OC(c1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C15H16O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10,15-16H,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.292 g/mol  logS: -3.87164  SlogP: 3.48064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161203  Sterimol/B1: 2.83562  Sterimol/B2: 2.8592  Sterimol/B3: 4.59711
  Sterimol/B4: 6.513  Sterimol/L: 12.2476 
 
 Surface and Volume Properties
  Accessible surface: 437.547  Positive charged surface: 244.095  Negative charged surface: 193.452  Volume: 229.375
  Hydrophobic surface: 399.746  Hydrophilic surface: 37.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.