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NCID-ZINC01714330

 MMsINC code: MMs02340575
Type: Neutral
Formula: C11H15NO5
SMILES:   O(C)c1cc(cc(OC)c1)C(O)C(N)C(O)=O
InChI:   InChI=1/C11H15NO5/c1-16-7-3-6(4-8(5-7)17-2)10(13)9(12)11(14)15/h3-5,9-10,13H,12H2,1-2H3,(H,14,15)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.243 g/mol  logS: -0.94386  SlogP: 0.2446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619916  Sterimol/B1: 2.45725  Sterimol/B2: 3.00793  Sterimol/B3: 3.75212
  Sterimol/B4: 7.11637  Sterimol/L: 12.8075 
 
 Surface and Volume Properties
  Accessible surface: 452.576  Positive charged surface: 328.622  Negative charged surface: 123.953  Volume: 219
  Hydrophobic surface: 266.455  Hydrophilic surface: 186.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02340576
NCID-ZINC01714330