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ACDBLOCKS-ZINC04234972

 MMsINC code: MMs00002275
Type: Neutral
Formula: C14H17NO4
SMILES:   O(CC)c1c2cc([nH]c2cc(OCC)c1C)C(O)=O
InChI:   InChI=1/C14H17NO4/c1-4-18-12-7-10-9(6-11(15-10)14(16)17)13(8(12)3)19-5-2/h6-7,15H,4-5H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.71275  SlogP: 2.97192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356395  Sterimol/B1: 2.49322  Sterimol/B2: 3.18137  Sterimol/B3: 6.0634
  Sterimol/B4: 6.31802  Sterimol/L: 13.7132 
 
 Surface and Volume Properties
  Accessible surface: 506.31  Positive charged surface: 332.334  Negative charged surface: 169.408  Volume: 252.875
  Hydrophobic surface: 323.448  Hydrophilic surface: 182.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00002276
ACDBLOCKS-ZINC04234972