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PUBCHEM-ZINC06491353

 MMsINC code: MMs03764983
Type: Neutral
Formula: C15H18O3
SMILES:   O1C2C(CC3C(=C)C(O)C=CC3(C2)C)C(=C)C1=O
InChI:   InChI=1/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-13,16H,1-2,6-7H2,3H3/t10-,11+,12+,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -1.94835  SlogP: 1.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176105  Sterimol/B1: 2.50009  Sterimol/B2: 3.58676  Sterimol/B3: 4.91733
  Sterimol/B4: 5.25825  Sterimol/L: 12.7165 
 
 Surface and Volume Properties
  Accessible surface: 431.861  Positive charged surface: 271.712  Negative charged surface: 160.149  Volume: 240.625
  Hydrophobic surface: 235.835  Hydrophilic surface: 196.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.