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OAKWOOD-ZINC02548190

 MMsINC code: MMs02545697
Type: Neutral
Formula: C16H18N2O5
SMILES:   Oc1c(n(cc1NC(OCc1ccccc1)=O)C)C(OCC)=O
InChI:   InChI=1/C16H18N2O5/c1-3-22-15(20)13-14(19)12(9-18(13)2)17-16(21)23-10-11-7-5-4-6-8-11/h4-9,19H,3,10H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=43.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -2.26883  SlogP: 3.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279389  Sterimol/B1: 3.6339  Sterimol/B2: 3.64967  Sterimol/B3: 3.85118
  Sterimol/B4: 4.78889  Sterimol/L: 20.4727 
 
 Surface and Volume Properties
  Accessible surface: 597.052  Positive charged surface: 401.132  Negative charged surface: 195.92  Volume: 295.125
  Hydrophobic surface: 410.744  Hydrophilic surface: 186.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.