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NCID-ZINC05539170

 MMsINC code: MMs02471139
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)=171.783 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: 0.262024  Sterimol/B1: 2.72791  Sterimol/B2: 4.69002  Sterimol/B3: 7.46131
  Sterimol/B4: 12.5044  Sterimol/L: 17.8398 
 
 Surface and Volume Properties
  Accessible surface: 955.302  Positive charged surface: 551.705  Negative charged surface: 403.597  Volume: 606.25
  Hydrophobic surface: 815.994  Hydrophilic surface: 139.308
 
 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.