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PUBCHEM-ZINC05187272

 MMsINC code: MMs03221586
Type: Ionized
Formula: C6H10NO3-
SMILES:   OC(C(\N=C\C)C(=O)[O-])C
InChI:   InChI=1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/p-1/b7-3-/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=3.08503e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.15 g/mol  logS: -0.10618  SlogP: -1.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200177  Sterimol/B1: 2.60537  Sterimol/B2: 2.87345  Sterimol/B3: 3.6878
  Sterimol/B4: 4.27797  Sterimol/L: 10.0646 
 
 Surface and Volume Properties
  Accessible surface: 320.364  Positive charged surface: 195.793  Negative charged surface: 124.571  Volume: 136.625
  Hydrophobic surface: 172.524  Hydrophilic surface: 147.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03221584
PUBCHEM-ZINC05187272