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PUBCHEM-ZINC05019854

 MMsINC code: MMs03190068
Type: Neutral
Formula: C11H13NO5
SMILES:   OC(C(O)C(O)=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C11H13NO5/c13-8(9(14)11(16)17)10(15)12-6-7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2,(H,12,15)(H,16,17)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=45.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -1.12177  SlogP: -0.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906728  Sterimol/B1: 3.15586  Sterimol/B2: 3.32439  Sterimol/B3: 3.82261
  Sterimol/B4: 5.15027  Sterimol/L: 14.1569 
 
 Surface and Volume Properties
  Accessible surface: 449.152  Positive charged surface: 262.662  Negative charged surface: 186.491  Volume: 215.375
  Hydrophobic surface: 246.658  Hydrophilic surface: 202.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03190069
PUBCHEM-ZINC05019854