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NCID-ZINC05808412

 MMsINC code: MMs02498463
Type: Neutral
Formula: C16H19NO5
SMILES:   O1C2C(OCc3ccccc3)C(NC(OCC)=O)C1CC2=O
InChI:   InChI=1/C16H19NO5/c1-2-20-16(19)17-13-12-8-11(18)14(22-12)15(13)21-9-10-6-4-3-5-7-10/h3-7,12-15H,2,8-9H2,1H3,(H,17,19)/t12-,13+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.73127  SlogP: 1.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599839  Sterimol/B1: 2.86178  Sterimol/B2: 2.93544  Sterimol/B3: 4.28437
  Sterimol/B4: 8.04408  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 569.448  Positive charged surface: 360.439  Negative charged surface: 209.009  Volume: 289.5
  Hydrophobic surface: 407.188  Hydrophilic surface: 162.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.