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IBS-ZINC00001113

 MMsINC code: MMs01728232
Type: Neutral
Formula: C10H13NO4
SMILES:   Oc1cc(ccc1O)CC(N)C(OC)=O
InChI:   InChI=1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -0.79554  SlogP: 0.14057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511015  Sterimol/B1: 2.89299  Sterimol/B2: 3.13211  Sterimol/B3: 3.20635
  Sterimol/B4: 4.75497  Sterimol/L: 13.6954 
 
 Surface and Volume Properties
  Accessible surface: 430.129  Positive charged surface: 301.423  Negative charged surface: 128.706  Volume: 195.125
  Hydrophobic surface: 249.897  Hydrophilic surface: 180.232
 
 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.