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AURORAFEINCHEMIE-ZINC02413490

 MMsINC code: MMs00453224
Type: Neutral
Formula: C10H20N2O3
SMILES:   OC(=O)C(NC(=O)NC(C)C)C(CC)C
InChI:   InChI=1/C10H20N2O3/c1-5-7(4)8(9(13)14)12-10(15)11-6(2)3/h6-8H,5H2,1-4H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.70231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.281 g/mol  logS: -1.50056  SlogP: 1.1933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926386  Sterimol/B1: 2.51528  Sterimol/B2: 2.80853  Sterimol/B3: 3.73669
  Sterimol/B4: 7.32068  Sterimol/L: 12.9408 
 
 Surface and Volume Properties
  Accessible surface: 458.674  Positive charged surface: 310.304  Negative charged surface: 148.37  Volume: 220.625
  Hydrophobic surface: 253.648  Hydrophilic surface: 205.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00453225
AURORAFEINCHEMIE-ZINC02413490