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NCID-ZINC05853659

 MMsINC code: MMs02508336
Type: Neutral
Formula: C31H22O10
SMILES:   O1c2c(cccc2C2=C(Oc3c(C2=O)c(O)cc(O)c3)c2ccc(O)cc2)C(=O)C(O)C
1c1cc(O)c(OC)cc1
InChI:   InChI=1/C31H22O10/c1-39-22-10-7-15(11-20(22)34)30-28(38)26(36)19-4-2-3-18(31(19)41-30)24-27(37)25-21(35)12-17(33)13-23(25)40-29(24)14-5-8-16(32)9-6-14/h2-13,28,30,32-35,38H,1H3/t28-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.507 g/mol  logS: -6.99805  SlogP: 4.434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.379135  Sterimol/B1: 4.89067  Sterimol/B2: 5.581  Sterimol/B3: 7.26489
  Sterimol/B4: 7.79739  Sterimol/L: 15.0639 
 
 Surface and Volume Properties
  Accessible surface: 790.289  Positive charged surface: 511.228  Negative charged surface: 279.061  Volume: 481.125
  Hydrophobic surface: 487.62  Hydrophilic surface: 302.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.