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NCID-ZINC04962942

 MMsINC code: MMs02419556
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C17H20N2O5/c1-11-8-18(15-7-13(21)14(10-20)24-15)17(23)19(16(11)22)9-12-5-3-2-4-6-12/h2-6,8,13-15,20-21H,7,9-10H2,1H3/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=39.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -1.95482  SlogP: 1.0892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15191  Sterimol/B1: 2.32325  Sterimol/B2: 3.24344  Sterimol/B3: 5.38505
  Sterimol/B4: 8.53765  Sterimol/L: 14.5374 
 
 Surface and Volume Properties
  Accessible surface: 572.042  Positive charged surface: 374.317  Negative charged surface: 197.724  Volume: 306.25
  Hydrophobic surface: 405.516  Hydrophilic surface: 166.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.