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COMGENEX-ZINC06765442

 MMsINC code: MMs01200912
Type: Neutral
Formula: C18H26ClNO5
SMILES:   Clc1cc(ccc1)COC1(CC(OC)C(O)C(O)C1)C(=O)NC(C)C
InChI:   InChI=1/C18H26ClNO5/c1-11(2)20-17(23)18(8-14(21)16(22)15(9-18)24-3)25-10-12-5-4-6-13(19)7-12/h4-7,11,14-16,21-22H,8-10H2,1-3H3,(H,20,23)/t14-,15+,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.861 g/mol  logS: -3.3523  SlogP: 1.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166997  Sterimol/B1: 2.46394  Sterimol/B2: 3.82282  Sterimol/B3: 4.62726
  Sterimol/B4: 9.23458  Sterimol/L: 15.123 
 
 Surface and Volume Properties
  Accessible surface: 610.755  Positive charged surface: 381.638  Negative charged surface: 229.117  Volume: 346.875
  Hydrophobic surface: 461.3  Hydrophilic surface: 149.455
 
 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.