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CHEMSTAR-ZINC04015551

 MMsINC code: MMs01086939
Type: Neutral
Formula: C29H30N2O8
SMILES:   O(C(=O)CNC(OCc1ccccc1)=O)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OCC
)=O
InChI:   InChI=1/C29H30N2O8/c1-2-36-27(33)25(31-29(35)38-20-23-11-7-4-8-12-23)17-21-13-15-24(16-14-21)39-26(32)18-30-28(34)37-19-22-9-5-3-6-10-22/h3-16,25H,2,17-20H2,1H3,(H,30,34)(H,31,35)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.565 g/mol  logS: -6.53603  SlogP: 4.45177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232951  Sterimol/B1: 2.17601  Sterimol/B2: 3.19353  Sterimol/B3: 4.32047
  Sterimol/B4: 14.9019  Sterimol/L: 25.0228 
 
 Surface and Volume Properties
  Accessible surface: 961.759  Positive charged surface: 585.95  Negative charged surface: 375.809  Volume: 505.75
  Hydrophobic surface: 748.355  Hydrophilic surface: 213.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.