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NCID-ZINC01616714

 MMsINC code: MMs02266118
Type: Neutral
Formula: C9H15NO6
SMILES:   O(C(=O)N(C(C(C)C)C(O)=O)C(OC)=O)C
InChI:   InChI=1/C9H15NO6/c1-5(2)6(7(11)12)10(8(13)15-3)9(14)16-4/h5-6H,1-4H3,(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: -0.92466  SlogP: 0.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293806  Sterimol/B1: 2.51424  Sterimol/B2: 3.85215  Sterimol/B3: 4.54602
  Sterimol/B4: 6.81025  Sterimol/L: 11.4873 
 
 Surface and Volume Properties
  Accessible surface: 428.935  Positive charged surface: 324.101  Negative charged surface: 104.834  Volume: 207
  Hydrophobic surface: 269.851  Hydrophilic surface: 159.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02266119
NCID-ZINC01616714