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NCID-ZINC04726968

 MMsINC code: MMs02398736
Type: Neutral
Formula: C8H11NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)N
InChI:   InChI=1/C8H11NO4/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H2,9,10)(H,11,12)/t3-,4+,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=24.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.22176  SlogP: -0.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202851  Sterimol/B1: 2.63944  Sterimol/B2: 2.66763  Sterimol/B3: 3.57618
  Sterimol/B4: 4.54223  Sterimol/L: 9.51799 
 
 Surface and Volume Properties
  Accessible surface: 343.944  Positive charged surface: 236.63  Negative charged surface: 107.314  Volume: 159.625
  Hydrophobic surface: 154.008  Hydrophilic surface: 189.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02398737
NCID-ZINC04726968