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NCID-ZINC05066601

 MMsINC code: MMs02436743
Type: Neutral
Formula: C14H18N2O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2cc(C)c(cc2NC1=O)C
InChI:   InChI=1/C14H18N2O5/c1-6-3-8-9(4-7(6)2)16(14(20)15-8)13-12(19)11(18)10(5-17)21-13/h3-4,10-13,17-19H,5H2,1-2H3,(H,15,20)/t10-,11+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=117.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -2.01299  SlogP: 0.09434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559536  Sterimol/B1: 2.76371  Sterimol/B2: 4.05998  Sterimol/B3: 4.08245
  Sterimol/B4: 4.67888  Sterimol/L: 14.5309 
 
 Surface and Volume Properties
  Accessible surface: 490.342  Positive charged surface: 349.807  Negative charged surface: 140.535  Volume: 262.25
  Hydrophobic surface: 297.868  Hydrophilic surface: 192.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.