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ENAMINE-ZINC07109742

 MMsINC code: MMs01722519
Type: Neutral
Formula: C26H26ClNO2
SMILES:   Clc1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C(CC)(C)C
InChI:   InChI=1/C26H26ClNO2/c1-4-26(2,3)18-14-17(13-16-9-5-7-11-21(16)27)24-20(15-18)23(25(29)30)19-10-6-8-12-22(19)28-24/h5-13,18H,4,14-15H2,1-3H3,(H,29,30)/b17-13+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.952 g/mol  logS: -8.24401  SlogP: 7.12557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752326  Sterimol/B1: 2.95153  Sterimol/B2: 3.76701  Sterimol/B3: 3.92525
  Sterimol/B4: 9.28214  Sterimol/L: 15.8391 
 
 Surface and Volume Properties
  Accessible surface: 666.085  Positive charged surface: 355.185  Negative charged surface: 305.365  Volume: 404.75
  Hydrophobic surface: 515.213  Hydrophilic surface: 150.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01722520
ENAMINE-ZINC07109742