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ENAMINE-ZINC02648034

 MMsINC code: MMs01273507
Type: Neutral
Formula: C19H18N2O5
SMILES:   o1c(ccc1COC(=O)c1c(n(nc1C)-c1ccccc1)C)C(OC)=O
InChI:   InChI=1/C19H18N2O5/c1-12-17(13(2)21(20-12)14-7-5-4-6-8-14)19(23)25-11-15-9-10-16(26-15)18(22)24-3/h4-10H,11H2,1-3H3

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Potential Energy
Epot(MMFF94)=90.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.60142  SlogP: 3.49214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795879  Sterimol/B1: 2.10249  Sterimol/B2: 3.38728  Sterimol/B3: 4.80005
  Sterimol/B4: 9.42233  Sterimol/L: 17.74 
 
 Surface and Volume Properties
  Accessible surface: 651.04  Positive charged surface: 384.065  Negative charged surface: 266.975  Volume: 332.875
  Hydrophobic surface: 537.881  Hydrophilic surface: 113.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.