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NCID-ZINC04429711

 MMsINC code: MMs02387686
Type: Neutral
Formula: C34H16O4
SMILES:   Oc1c2c3c4c5c(ccc4c4c2c2c(cc4)C(=O)c4c(-c2c1)cccc4)C(=O)c1c(-
c5cc3O)cccc1
InChI:   InChI=1/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.498 g/mol  logS: -13.3314  SlogP: 7.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857538  Sterimol/B1: 2.84009  Sterimol/B2: 3.08572  Sterimol/B3: 3.14361
  Sterimol/B4: 7.30677  Sterimol/L: 20.7143 
 
 Surface and Volume Properties
  Accessible surface: 682.136  Positive charged surface: 323.048  Negative charged surface: 297.924  Volume: 434.25
  Hydrophobic surface: 535.003  Hydrophilic surface: 147.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.