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COMGENEX-ZINC06677064

 MMsINC code: MMs01179492
Type: Neutral
Formula: C22H23NO5
SMILES:   O1CCOC1CN(C(=O)C1CC1c1ccccc1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C22H23NO5/c24-22(18-11-17(18)16-4-2-1-3-5-16)23(13-21-25-8-9-26-21)12-15-6-7-19-20(10-15)28-14-27-19/h1-7,10,17-18,21H,8-9,11-14H2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -3.50599  SlogP: 3.1869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180056  Sterimol/B1: 2.18763  Sterimol/B2: 2.70357  Sterimol/B3: 6.319
  Sterimol/B4: 10.2878  Sterimol/L: 14.5013 
 
 Surface and Volume Properties
  Accessible surface: 621.009  Positive charged surface: 441.88  Negative charged surface: 179.128  Volume: 362.625
  Hydrophobic surface: 529.553  Hydrophilic surface: 91.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.