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COMGENEX-ZINC06683325

 MMsINC code: MMs01181487
Type: Neutral
Formula: C19H25NO6
SMILES:   O1C(OCC1CN(C(=O)C1CCOC1)Cc1cc2OCOc2cc1)(C)C
InChI:   InChI=1/C19H25NO6/c1-19(2)25-11-15(26-19)9-20(18(21)14-5-6-22-10-14)8-13-3-4-16-17(7-13)24-12-23-16/h3-4,7,14-15H,5-6,8-12H2,1-2H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.41 g/mol  logS: -2.77435  SlogP: 2.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128813  Sterimol/B1: 2.28558  Sterimol/B2: 3.52514  Sterimol/B3: 3.97973
  Sterimol/B4: 11.3071  Sterimol/L: 14.0179 
 
 Surface and Volume Properties
  Accessible surface: 606.427  Positive charged surface: 439.304  Negative charged surface: 167.123  Volume: 342.625
  Hydrophobic surface: 463.299  Hydrophilic surface: 143.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.