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IBS-ZINC02115973

 MMsINC code: MMs01788732
Type: Neutral
Formula: C29H30N2O7
SMILES:   O1c2cc(ccc2OC1)CNC1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)
c(OC)c1
InChI:   InChI=1/C29H30N2O7/c1-16(32)31-21-8-6-18-12-26(34-2)28(35-3)29(36-4)27(18)19-7-9-22(23(33)13-20(19)21)30-14-17-5-10-24-25(11-17)38-15-37-24/h5,7,9-13,21H,6,8,14-15H2,1-4H3,(H,30,33)(H,31,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.566 g/mol  logS: -5.64747  SlogP: 3.72457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114264  Sterimol/B1: 2.04128  Sterimol/B2: 2.41319  Sterimol/B3: 6.79186
  Sterimol/B4: 10.2957  Sterimol/L: 21.6831 
 
 Surface and Volume Properties
  Accessible surface: 798.981  Positive charged surface: 584.588  Negative charged surface: 214.393  Volume: 479.125
  Hydrophobic surface: 630.319  Hydrophilic surface: 168.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.