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COMGENEX-ZINC06766597

 MMsINC code: MMs01202070
Type: Neutral
Formula: C20H28ClNO6
SMILES:   Clc1cc(ccc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCCOC
InChI:   InChI=1/C20H28ClNO6/c1-3-8-27-17-12-20(11-16(23)18(17)24,19(25)22-7-9-26-2)28-13-14-5-4-6-15(21)10-14/h3-6,10,16-18,23-24H,1,7-9,11-13H2,2H3,(H,22,25)/t16-,17+,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.898 g/mol  logS: -3.33675  SlogP: 1.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150883  Sterimol/B1: 2.3515  Sterimol/B2: 4.14285  Sterimol/B3: 4.49568
  Sterimol/B4: 9.42063  Sterimol/L: 16.6565 
 
 Surface and Volume Properties
  Accessible surface: 677.341  Positive charged surface: 438.133  Negative charged surface: 239.208  Volume: 385.875
  Hydrophobic surface: 501.58  Hydrophilic surface: 175.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.