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PUBCHEM-ZINC01319091

 MMsINC code: MMs02796469
Type: Neutral
Formula: C21H18O7
SMILES:   O1c2cc(ccc2OC1)C1C(C(OC)=O)C(=O)CC1c1cc2OCOc2cc1
InChI:   InChI=1/C21H18O7/c1-24-21(23)20-14(22)8-13(11-2-4-15-17(6-11)27-9-25-15)19(20)12-3-5-16-18(7-12)28-10-26-16/h2-7,13,19-20H,8-10H2,1H3/t13-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.368 g/mol  logS: -3.43536  SlogP: 2.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149407  Sterimol/B1: 2.54723  Sterimol/B2: 3.18986  Sterimol/B3: 6.01509
  Sterimol/B4: 8.27106  Sterimol/L: 14.5818 
 
 Surface and Volume Properties
  Accessible surface: 591.156  Positive charged surface: 409.843  Negative charged surface: 181.313  Volume: 338.125
  Hydrophobic surface: 418.672  Hydrophilic surface: 172.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.