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PUBCHEM-ZINC05733384

 MMsINC code: MMs03364265
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-/m1/s1

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Potential Energy
Epot(MMFF94)=18.5986 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: 0.293755  Sterimol/B1: 2.3591  Sterimol/B2: 2.5344  Sterimol/B3: 6.03839
  Sterimol/B4: 6.79005  Sterimol/L: 11.4888 
 
 Surface and Volume Properties
  Accessible surface: 431.67  Positive charged surface: 326.508  Negative charged surface: 105.163  Volume: 207
  Hydrophobic surface: 271.051  Hydrophilic surface: 160.619
 
 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


MMs03364266
PUBCHEM-ZINC05733384