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PUBCHEM-ZINC06094388

MMsINC code: MMs03540536

Type: Neutral
Formula: C20H14O3
SMILES:   OC1C=Cc2c(cc3c4c5c(cc3)c(O)ccc5ccc24)C1O
InChI:   InChI=1/C20H14O3/c21-16-7-3-10-1-4-13-12-6-8-17(22)20(23)15(12)9-11-2-5-14(16)18(10)19(11)13/h1-9,17,20-23H/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.329 g/mol  logS: -6.30477  SlogP: 3.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398802  Sterimol/B1: 2.52067  Sterimol/B2: 3.29235  Sterimol/B3: 3.81751
  Sterimol/B4: 7.57665  Sterimol/L: 14.139 
 
 Surface and Volume Properties
  Accessible surface: 497.46  Positive charged surface: 274.1  Negative charged surface: 190.147  Volume: 280.75
  Hydrophobic surface: 349.739  Hydrophilic surface: 147.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.