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CHEMBRIDGE-ZINC04858066

 MMsINC code: MMs00804203
Type: Neutral
Formula: C13H18N2O3
SMILES:   OC(=O)C(C(C)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C13H18N2O3/c1-9(2)10(13(17)18)6-7-12(16)15-11-5-3-4-8-14-11/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)(H,14,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.83375  SlogP: 2.1571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417047  Sterimol/B1: 2.19485  Sterimol/B2: 2.54797  Sterimol/B3: 3.76248
  Sterimol/B4: 6.34624  Sterimol/L: 15.7624 
 
 Surface and Volume Properties
  Accessible surface: 493.601  Positive charged surface: 341.492  Negative charged surface: 152.11  Volume: 245.75
  Hydrophobic surface: 319.888  Hydrophilic surface: 173.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00804204
CHEMBRIDGE-ZINC04858066