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CHEMSTAR-ZINC03097989

 MMsINC code: MMs01083124
Type: Neutral
Formula: C11H15NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N)C(O)=O
InChI:   InChI=1/C11H15NO5/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5,9H,12H2,1-3H3,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -1.19678  SlogP: 0.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188554  Sterimol/B1: 2.02988  Sterimol/B2: 2.85811  Sterimol/B3: 4.72822
  Sterimol/B4: 9.14347  Sterimol/L: 11.3329 
 
 Surface and Volume Properties
  Accessible surface: 456.631  Positive charged surface: 365.901  Negative charged surface: 90.7308  Volume: 220.625
  Hydrophobic surface: 297.062  Hydrophilic surface: 159.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01083125
CHEMSTAR-ZINC03097989