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PUBCHEM-ZINC05468093

 MMsINC code: MMs03278335
Type: Neutral
Formula: C13H19NO4
SMILES:   O(CC(O)CC)c1cc(O)c(cc1)/C(=N\O)/CC
InChI:   InChI=1/C13H19NO4/c1-3-9(15)8-18-10-5-6-11(13(16)7-10)12(4-2)14-17/h5-7,9,15-17H,3-4,8H2,1-2H3/b14-12+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.72901  SlogP: 2.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299733  Sterimol/B1: 2.50474  Sterimol/B2: 3.35677  Sterimol/B3: 3.98642
  Sterimol/B4: 4.98651  Sterimol/L: 16.3902 
 
 Surface and Volume Properties
  Accessible surface: 511.714  Positive charged surface: 352.776  Negative charged surface: 158.938  Volume: 250
  Hydrophobic surface: 319.372  Hydrophilic surface: 192.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.