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NCID-ZINC05893230

 MMsINC code: MMs02511076
Type: Neutral
Formula: C31H38N2O6
SMILES:   OC1(CCC2(C(N(CC=C2)C(OC)=O)C1=O)CCOCc1ccccc1)c1ccccc1NC(=O)C
(C)(C)C
InChI:   InChI=1/C31H38N2O6/c1-29(2,3)27(35)32-24-14-9-8-13-23(24)31(37)17-16-30(18-20-39-21-22-11-6-5-7-12-22)15-10-19-33(28(36)38-4)25(30)26(31)34/h5-15,25,37H,16-21H2,1-4H3,(H,32,35)/t25-,30+,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.653 g/mol  logS: -5.3958  SlogP: 5.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116209  Sterimol/B1: 3.79286  Sterimol/B2: 4.29524  Sterimol/B3: 6.51595
  Sterimol/B4: 8.59186  Sterimol/L: 20.0336 
 
 Surface and Volume Properties
  Accessible surface: 810.456  Positive charged surface: 532.124  Negative charged surface: 278.332  Volume: 515.875
  Hydrophobic surface: 672.022  Hydrophilic surface: 138.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.