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PUBCHEM-ZINC02093473

 MMsINC code: MMs02872056
Type: Neutral
Formula: C28H29NO6
SMILES:   O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2C)C(C)=C(CCC(OCC)=O)C
1=O
InChI:   InChI=1/C28H29NO6/c1-6-33-25(31)14-12-20-16(2)19-11-13-24(17(3)27(19)35-28(20)32)34-15-23(30)26-18(4)29(5)22-10-8-7-9-21(22)26/h7-11,13H,6,12,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.541 g/mol  logS: -6.41761  SlogP: 5.45184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225754  Sterimol/B1: 2.07935  Sterimol/B2: 5.15226  Sterimol/B3: 5.68963
  Sterimol/B4: 6.53168  Sterimol/L: 24.3336 
 
 Surface and Volume Properties
  Accessible surface: 790.651  Positive charged surface: 500.354  Negative charged surface: 285.18  Volume: 456.625
  Hydrophobic surface: 645.441  Hydrophilic surface: 145.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.