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ALFAAESAR-ZINC00156108

 MMsINC code: MMs00020031
Type: Neutral
Formula: C10H13NO5
SMILES:   O(C)c1c(N)c(cc(OC)c1OC)C(O)=O
InChI:   InChI=1/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.216 g/mol  logS: -1.2263  SlogP: 0.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109883  Sterimol/B1: 2.52813  Sterimol/B2: 2.5888  Sterimol/B3: 3.71143
  Sterimol/B4: 7.74523  Sterimol/L: 10.9748 
 
 Surface and Volume Properties
  Accessible surface: 423.07  Positive charged surface: 349.32  Negative charged surface: 73.7505  Volume: 203.625
  Hydrophobic surface: 278.477  Hydrophilic surface: 144.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00020032
ALFAAESAR-ZINC00156108