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IBS-ZINC02302706

 MMsINC code: MMs01827791
Type: Neutral
Formula: C14H19NO4
SMILES:   O=C1N(C(C(C)C)C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C14H19NO4/c1-6(2)11(14(18)19)15-12(16)9-7-3-4-8(5-7)10(9)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=64.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.42882  SlogP: 1.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188637  Sterimol/B1: 2.03056  Sterimol/B2: 3.91994  Sterimol/B3: 4.66651
  Sterimol/B4: 5.4436  Sterimol/L: 11.7888 
 
 Surface and Volume Properties
  Accessible surface: 437.5  Positive charged surface: 298.425  Negative charged surface: 139.075  Volume: 247.875
  Hydrophobic surface: 292.323  Hydrophilic surface: 145.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01827792
IBS-ZINC02302706