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COMGENEX-ZINC06766598

 MMsINC code: MMs01202071
Type: Neutral
Formula: C20H28ClNO5
SMILES:   Clc1cc(ccc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NC(C)C
InChI:   InChI=1/C20H28ClNO5/c1-4-8-26-17-11-20(10-16(23)18(17)24,19(25)22-13(2)3)27-12-14-6-5-7-15(21)9-14/h4-7,9,13,16-18,23-24H,1,8,10-12H2,2-3H3,(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)=102.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.899 g/mol  logS: -3.84853  SlogP: 2.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186624  Sterimol/B1: 2.42567  Sterimol/B2: 4.5735  Sterimol/B3: 4.64845
  Sterimol/B4: 9.14323  Sterimol/L: 16.9132 
 
 Surface and Volume Properties
  Accessible surface: 668.559  Positive charged surface: 387.562  Negative charged surface: 280.997  Volume: 377.125
  Hydrophobic surface: 461.17  Hydrophilic surface: 207.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.