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PUBCHEM-ZINC03604421

 MMsINC code: MMs03019977
Type: Neutral
Formula: C12H16N2O5
SMILES:   Oc1cc(ccc1O)CC(NC(=O)C(N)C)C(O)=O
InChI:   InChI=1/C12H16N2O5/c1-6(13)11(17)14-8(12(18)19)4-7-2-3-9(15)10(16)5-7/h2-3,5-6,8,15-16H,4,13H2,1H3,(H,14,17)(H,18,19)/t6-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.88299  SlogP: -0.44313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137577  Sterimol/B1: 2.91371  Sterimol/B2: 3.17189  Sterimol/B3: 4.09068
  Sterimol/B4: 7.22579  Sterimol/L: 12.7517 
 
 Surface and Volume Properties
  Accessible surface: 484.948  Positive charged surface: 311.741  Negative charged surface: 173.207  Volume: 242.125
  Hydrophobic surface: 199.538  Hydrophilic surface: 285.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.