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PUBCHEM-ZINC05390301

 MMsINC code: MMs03255716
Type: Neutral
Formula: C10H14N2O4
SMILES:   OC(C(C(N)C(O)=O)C)c1[nH+]cc([O-])cc1
InChI:   InChI=1/C10H14N2O4/c1-5(8(11)10(15)16)9(14)7-3-2-6(13)4-12-7/h2-5,8-9,13-14H,11H2,1H3,(H,15,16)/t5-,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.01553  SlogP: -0.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149325  Sterimol/B1: 2.5096  Sterimol/B2: 2.89651  Sterimol/B3: 4.17383
  Sterimol/B4: 4.92512  Sterimol/L: 13.096 
 
 Surface and Volume Properties
  Accessible surface: 410.046  Positive charged surface: 245.963  Negative charged surface: 164.083  Volume: 204.125
  Hydrophobic surface: 149.392  Hydrophilic surface: 260.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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


MMs03255717
PUBCHEM-ZINC05390301