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COMGENEX-ZINC06765430

 MMsINC code: MMs01200899
Type: Neutral
Formula: C22H32N2O6
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1C)(CC2O)C(=O)NN1CCOCC1
InChI:   InChI=1/C22H32N2O6/c1-15-6-4-5-7-16(15)14-28-22(20(26)23-24-8-10-27-11-9-24)12-17(25)19-18(13-22)29-21(2,3)30-19/h4-7,17-19,25H,8-14H2,1-3H3,(H,23,26)/t17-,18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.506 g/mol  logS: -3.70626  SlogP: 1.55502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211648  Sterimol/B1: 3.39476  Sterimol/B2: 3.4532  Sterimol/B3: 6.08702
  Sterimol/B4: 8.61079  Sterimol/L: 15.3465 
 
 Surface and Volume Properties
  Accessible surface: 654.686  Positive charged surface: 464.618  Negative charged surface: 190.068  Volume: 401.875
  Hydrophobic surface: 515.486  Hydrophilic surface: 139.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.