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PUBCHEM-ZINC05914654

 MMsINC code: MMs03442261
Type: Neutral
Formula: C9H11NO4
SMILES:   Oc1cc(ccc1O)C(N)C(OC)=O
InChI:   InChI=1/C9H11NO4/c1-14-9(13)8(10)5-2-3-6(11)7(12)4-5/h2-4,8,11-12H,10H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -0.73407  SlogP: 0.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184405  Sterimol/B1: 2.54329  Sterimol/B2: 2.78946  Sterimol/B3: 4.16672
  Sterimol/B4: 5.69845  Sterimol/L: 11.9854 
 
 Surface and Volume Properties
  Accessible surface: 400.23  Positive charged surface: 276.488  Negative charged surface: 123.742  Volume: 180.375
  Hydrophobic surface: 214.504  Hydrophilic surface: 185.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.