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COMGENEX-ZINC06769161

MMsINC code: MMs01202637

Type: Neutral
Formula: C21H21NO6
SMILES:   O1CCCC1C(=O)N(Cc1cc2OCOc2cc1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C21H21NO6/c23-21(18-2-1-7-24-18)22(10-14-3-5-16-19(8-14)27-12-25-16)11-15-4-6-17-20(9-15)28-13-26-17/h3-6,8-9,18H,1-2,7,10-13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.79814  SlogP: 3.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102867  Sterimol/B1: 3.10229  Sterimol/B2: 4.37324  Sterimol/B3: 6.17793
  Sterimol/B4: 7.1123  Sterimol/L: 15.397 
 
 Surface and Volume Properties
  Accessible surface: 612.361  Positive charged surface: 420.067  Negative charged surface: 192.294  Volume: 350
  Hydrophobic surface: 451.602  Hydrophilic surface: 160.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.