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FDA-ZINC00039035

 MMsINC code: MMs01725041
Type: Neutral
Formula: C10H14N2O4
SMILES:   Oc1cc(ccc1O)CC(NN)(C(O)=O)C
InChI:   InChI=1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.69035  SlogP: -0.05313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100308  Sterimol/B1: 2.34504  Sterimol/B2: 2.3817  Sterimol/B3: 4.16389
  Sterimol/B4: 5.76274  Sterimol/L: 12.7873 
 
 Surface and Volume Properties
  Accessible surface: 413.355  Positive charged surface: 263.227  Negative charged surface: 150.128  Volume: 202.875
  Hydrophobic surface: 156.872  Hydrophilic surface: 256.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01725042
FDA-ZINC00039035