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COMGENEX-ZINC06766899

 MMsINC code: MMs01202372
Type: Neutral
Formula: C21H30ClNO5
SMILES:   Clc1cc(ccc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCC(C)C
InChI:   InChI=1/C21H30ClNO5/c1-4-8-27-18-11-21(10-17(24)19(18)25,20(26)23-12-14(2)3)28-13-15-6-5-7-16(22)9-15/h4-7,9,14,17-19,24-25H,1,8,10-13H2,2-3H3,(H,23,26)/t17-,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.926 g/mol  logS: -3.92486  SlogP: 2.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166267  Sterimol/B1: 4.0482  Sterimol/B2: 4.56184  Sterimol/B3: 4.77378
  Sterimol/B4: 8.8718  Sterimol/L: 16.8788 
 
 Surface and Volume Properties
  Accessible surface: 687.832  Positive charged surface: 417.757  Negative charged surface: 270.075  Volume: 396.875
  Hydrophobic surface: 486.673  Hydrophilic surface: 201.159
 
 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.