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NCID-ZINC05835001

 MMsINC code: MMs02504423
Type: Neutral
Formula: C29H18O6
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2cc3c(cc2)cccc
3)C1=O
InChI:   InChI=1/C29H18O6/c30-26-19-9-3-5-11-21(19)34-28(32)24(26)23(18-14-13-16-7-1-2-8-17(16)15-18)25-27(31)20-10-4-6-12-22(20)35-29(25)33/h1-15,23,30-31H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.457 g/mol  logS: -8.90061  SlogP: 5.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156803  Sterimol/B1: 3.00312  Sterimol/B2: 5.34649  Sterimol/B3: 7.13683
  Sterimol/B4: 7.42311  Sterimol/L: 15.5763 
 
 Surface and Volume Properties
  Accessible surface: 675.336  Positive charged surface: 359.607  Negative charged surface: 306.984  Volume: 412.375
  Hydrophobic surface: 555.439  Hydrophilic surface: 119.897
 
 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.