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ASINEX-ZINC03886437

 MMsINC code: MMs00291933
Type: Neutral
Formula: C11H15NO4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.6121  SlogP: 0.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13934  Sterimol/B1: 2.34346  Sterimol/B2: 3.92537  Sterimol/B3: 4.37221
  Sterimol/B4: 5.02518  Sterimol/L: 12.2286 
 
 Surface and Volume Properties
  Accessible surface: 411.005  Positive charged surface: 272.02  Negative charged surface: 138.986  Volume: 206.5
  Hydrophobic surface: 247.022  Hydrophilic surface: 163.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00291934
ASINEX-ZINC03886437