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NCID-ZINC05539174

 MMsINC code: MMs02471140
Type: Neutral
Formula: C38H41NO6
SMILES:   O=C1NC(=O)CC(C1)CC(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)COCc
1ccccc1
InChI:   InChI=1/C38H41NO6/c40-36-22-33(23-37(41)39-36)21-34(43-25-30-15-7-2-8-16-30)38(45-27-32-19-11-4-12-20-32)35(44-26-31-17-9-3-10-18-31)28-42-24-29-13-5-1-6-14-29/h1-20,33-35,38H,21-28H2,(H,39,40,41)/t34-,35-,38+/m1/s1

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Potential Energy
Epot(MMFF94)=149.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.747 g/mol  logS: -7.98336  SlogP: 7.4679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278199  Sterimol/B1: 5.59585  Sterimol/B2: 6.8593  Sterimol/B3: 8.42228
  Sterimol/B4: 8.70808  Sterimol/L: 19.5543 
 
 Surface and Volume Properties
  Accessible surface: 976.612  Positive charged surface: 534.613  Negative charged surface: 442  Volume: 609.75
  Hydrophobic surface: 827.097  Hydrophilic surface: 149.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.