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PUBCHEM-ZINC05888291

 MMsINC code: MMs03430255
Type: Neutral
Formula: C17H18N2O5
SMILES:   O1CC(n2cc(nc2)C(OC)=O)CC1COC(=O)c1ccccc1
InChI:   InChI=1/C17H18N2O5/c1-22-17(21)15-8-19(11-18-15)13-7-14(23-9-13)10-24-16(20)12-5-3-2-4-6-12/h2-6,8,11,13-14H,7,9-10H2,1H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.08708  SlogP: 1.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229536  Sterimol/B1: 2.77267  Sterimol/B2: 3.12816  Sterimol/B3: 4.05465
  Sterimol/B4: 4.60836  Sterimol/L: 21.1352 
 
 Surface and Volume Properties
  Accessible surface: 608.468  Positive charged surface: 411.013  Negative charged surface: 197.455  Volume: 308.875
  Hydrophobic surface: 475.285  Hydrophilic surface: 133.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.