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PUBCHEM-ZINC05158408

 MMsINC code: MMs03214657
Type: Neutral
Formula: C10H13NO5
SMILES:   OC(=O)C1NCC(C(C)=C)C1C(=O)C(O)=O
InChI:   InChI=1/C10H13NO5/c1-4(2)5-3-11-7(9(13)14)6(5)8(12)10(15)16/h5-7,11H,1,3H2,2H3,(H,13,14)(H,15,16)/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=70.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -0.48239  SlogP: -0.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227018  Sterimol/B1: 2.27884  Sterimol/B2: 4.51827  Sterimol/B3: 5.10817
  Sterimol/B4: 5.23547  Sterimol/L: 10.89 
 
 Surface and Volume Properties
  Accessible surface: 397.82  Positive charged surface: 244.654  Negative charged surface: 153.166  Volume: 198.75
  Hydrophobic surface: 159.916  Hydrophilic surface: 237.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03214658
PUBCHEM-ZINC05158408