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ASINEX-ZINC03886436

 MMsINC code: MMs00291931
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+/m1/s1

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Potential Energy
Epot(MMFF94)=11.6789 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: 0.235405  Sterimol/B1: 2.54806  Sterimol/B2: 3.76469  Sterimol/B3: 4.02041
  Sterimol/B4: 4.34553  Sterimol/L: 11.1167 
 
 Surface and Volume Properties
  Accessible surface: 404.169  Positive charged surface: 273.018  Negative charged surface: 131.151  Volume: 205.5
  Hydrophobic surface: 251.279  Hydrophilic surface: 152.89
 
 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


MMs00291932
ASINEX-ZINC03886436