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OAKWOOD-ZINC02585844

 MMsINC code: MMs02547214
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1cccnc1
InChI:   InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.20908  SlogP: 2.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132397  Sterimol/B1: 2.25434  Sterimol/B2: 4.84448  Sterimol/B3: 5.78844
  Sterimol/B4: 6.05483  Sterimol/L: 12.3675 
 
 Surface and Volume Properties
  Accessible surface: 501.462  Positive charged surface: 343.367  Negative charged surface: 158.095  Volume: 253.375
  Hydrophobic surface: 318.435  Hydrophilic surface: 183.027
 
 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


MMs02547215
OAKWOOD-ZINC02585844