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IBS-ZINC01750176

 MMsINC code: MMs01772597
Type: Neutral
Formula: C26H26ClNO6
SMILES:   Clc1cc2C3=C(CCC3)C(Oc2cc1OC(=O)CCCCCNC(OCc1ccccc1)=O)=O
InChI:   InChI=1/C26H26ClNO6/c27-21-14-20-18-10-7-11-19(18)25(30)34-22(20)15-23(21)33-24(29)12-5-2-6-13-28-26(31)32-16-17-8-3-1-4-9-17/h1,3-4,8-9,14-15H,2,5-7,10-13,16H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.948 g/mol  logS: -7.1165  SlogP: 5.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281251  Sterimol/B1: 2.30226  Sterimol/B2: 4.61309  Sterimol/B3: 5.18781
  Sterimol/B4: 7.01601  Sterimol/L: 26.2433 
 
 Surface and Volume Properties
  Accessible surface: 830.298  Positive charged surface: 505.134  Negative charged surface: 325.164  Volume: 443.875
  Hydrophobic surface: 668.608  Hydrophilic surface: 161.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.