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IBS-ZINC02092813

 MMsINC code: MMs01782735
Type: Neutral
Formula: C33H27NO7
SMILES:   O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)c3ccccc3)c2C)C(=CC1=O)c1c
cc(OC)cc1
InChI:   InChI=1/C33H27NO7/c1-21-28(18-17-26-27(19-29(35)41-31(21)26)23-13-15-25(38-2)16-14-23)40-32(36)30(24-11-7-4-8-12-24)34-33(37)39-20-22-9-5-3-6-10-22/h3-19,30H,20H2,1-2H3,(H,34,37)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.579 g/mol  logS: -8.89069  SlogP: 6.10661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105307  Sterimol/B1: 2.1513  Sterimol/B2: 4.42976  Sterimol/B3: 8.00727
  Sterimol/B4: 9.6908  Sterimol/L: 22.8056 
 
 Surface and Volume Properties
  Accessible surface: 900.779  Positive charged surface: 535.722  Negative charged surface: 365.057  Volume: 518.375
  Hydrophobic surface: 757.565  Hydrophilic surface: 143.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.