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NCID-ZINC03953842

 MMsINC code: MMs02382073
Type: Neutral
Formula: C30H18O5
SMILES:   O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1cc2c(cccc2)c(-c2ccccc2)c1C
(O)=O
InChI:   InChI=1/C30H18O5/c31-19-10-12-22-25(15-19)35-26-16-20(32)11-13-23(26)28(22)24-14-18-8-4-5-9-21(18)27(29(24)30(33)34)17-6-2-1-3-7-17/h1-16,31H,(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.469 g/mol  logS: -9.63986  SlogP: 5.94499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.275482  Sterimol/B1: 3.23646  Sterimol/B2: 4.8466  Sterimol/B3: 7.02297
  Sterimol/B4: 7.22306  Sterimol/L: 14.9479 
 
 Surface and Volume Properties
  Accessible surface: 690.388  Positive charged surface: 370.791  Negative charged surface: 308.791  Volume: 420.625
  Hydrophobic surface: 534.474  Hydrophilic surface: 155.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02382074
NCID-ZINC03953842