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CHEMBRIDGE-ZINC01941482

 MMsINC code: MMs00700217
Type: Neutral
Formula: C22H21NO6
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(OC(C(=O)c1ccccc1)C)=O
InChI:   InChI=1/C22H21NO6/c1-14(19(24)15-7-4-3-5-8-15)29-22(27)16-9-10-17-18(13-16)21(26)23(20(17)25)11-6-12-28-2/h3-5,7-10,13-14H,6,11-12H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.08733  SlogP: 2.7473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406275  Sterimol/B1: 2.30163  Sterimol/B2: 3.66132  Sterimol/B3: 4.8138
  Sterimol/B4: 5.96212  Sterimol/L: 22.9478 
 
 Surface and Volume Properties
  Accessible surface: 694.106  Positive charged surface: 425.435  Negative charged surface: 268.671  Volume: 371.375
  Hydrophobic surface: 525.633  Hydrophilic surface: 168.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.