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PUBCHEM-ZINC04202772

 MMsINC code: MMs03099035
Type: Neutral
Formula: C10H13NO4
SMILES:   OC(=O)c1[nH]c(C)c(CCC(O)=O)c1C
InChI:   InChI=1/C10H13NO4/c1-5-7(3-4-8(12)13)6(2)11-9(5)10(14)15/h11H,3-4H2,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=1.39744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -0.33707  SlogP: 1.34691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794121  Sterimol/B1: 1.99471  Sterimol/B2: 2.52524  Sterimol/B3: 3.40905
  Sterimol/B4: 7.25369  Sterimol/L: 13.4785 
 
 Surface and Volume Properties
  Accessible surface: 409.649  Positive charged surface: 253.911  Negative charged surface: 155.738  Volume: 195.625
  Hydrophobic surface: 185.943  Hydrophilic surface: 223.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03099036
PUBCHEM-ZINC04202772