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COMGENEX-ZINC06801061

 MMsINC code: MMs01210383
Type: Neutral
Formula: C21H20N2O5
SMILES:   o1c(ccc1C(O)=O)CN1CCn2c(ccc2)C1c1cc2OCCOc2cc1
InChI:   InChI=1/C21H20N2O5/c24-21(25)18-6-4-15(28-18)13-23-9-8-22-7-1-2-16(22)20(23)14-3-5-17-19(12-14)27-11-10-26-17/h1-7,12,20H,8-11,13H2,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -3.55461  SlogP: 3.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12869  Sterimol/B1: 2.24314  Sterimol/B2: 2.55644  Sterimol/B3: 5.04276
  Sterimol/B4: 10.5948  Sterimol/L: 15.3186 
 
 Surface and Volume Properties
  Accessible surface: 627.135  Positive charged surface: 423.037  Negative charged surface: 204.098  Volume: 346.75
  Hydrophobic surface: 469.314  Hydrophilic surface: 157.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.