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NCID-ZINC04887327

 MMsINC code: MMs02412687
Type: Neutral
Formula: C31H30N2O6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(OC(=O)C)CC1N1C=C(C)C(=
O)NC1=O
InChI:   InChI=1/C31H30N2O6/c1-21-19-33(30(36)32-29(21)35)28-18-26(38-22(2)34)27(39-28)20-37-31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,19,26-28H,18,20H2,1-2H3,(H,32,35,36)/t26-,27-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=131.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.589 g/mol  logS: -6.55986  SlogP: 4.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250655  Sterimol/B1: 3.04059  Sterimol/B2: 5.0432  Sterimol/B3: 6.32245
  Sterimol/B4: 10.3037  Sterimol/L: 16.3431 
 
 Surface and Volume Properties
  Accessible surface: 784.018  Positive charged surface: 447.069  Negative charged surface: 336.949  Volume: 495.5
  Hydrophobic surface: 632.602  Hydrophilic surface: 151.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.