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NCID-ZINC01610382

 MMsINC code: MMs02261198
Type: Neutral
Formula: C16H17NO4
SMILES:   O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C(O)=O)C)CC
InChI:   InChI=1/C16H17NO4/c1-4-21-16(20)14-9-10(2)17(11(14)3)13-7-5-12(6-8-13)15(18)19/h5-9H,4H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -2.85109  SlogP: 2.96904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436529  Sterimol/B1: 3.12538  Sterimol/B2: 3.44269  Sterimol/B3: 4.26375
  Sterimol/B4: 4.81939  Sterimol/L: 17.9103 
 
 Surface and Volume Properties
  Accessible surface: 539.253  Positive charged surface: 335.691  Negative charged surface: 203.562  Volume: 278.375
  Hydrophobic surface: 376.828  Hydrophilic surface: 162.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02261199
NCID-ZINC01610382