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NIH-ZINC04893366

 MMsINC code: MMs02536153
Type: Neutral
Formula: C10H17NO5
SMILES:   OC1CC(N(C1)C(OCC(C)C)=O)C(O)=O
InChI:   InChI=1/C10H17NO5/c1-6(2)5-16-10(15)11-4-7(12)3-8(11)9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=38.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -0.6086  SlogP: 0.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608545  Sterimol/B1: 2.32364  Sterimol/B2: 3.65048  Sterimol/B3: 4.49193
  Sterimol/B4: 5.37338  Sterimol/L: 13.134 
 
 Surface and Volume Properties
  Accessible surface: 454.537  Positive charged surface: 330.409  Negative charged surface: 124.128  Volume: 214.25
  Hydrophobic surface: 253.876  Hydrophilic surface: 200.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02536154
NIH-ZINC04893366