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ACDBLOCKS-ZINC04234972

MMsINC code: MMs00002276

Type: Ionized
Formula: C14H16NO4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.285 g/mol  logS: -2.9732  SlogP: 1.63722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404445  Sterimol/B1: 2.5909  Sterimol/B2: 2.84394  Sterimol/B3: 5.31003
  Sterimol/B4: 6.99217  Sterimol/L: 13.6305 
 
 Surface and Volume Properties
  Accessible surface: 499.98  Positive charged surface: 311.548  Negative charged surface: 183.858  Volume: 249.875
  Hydrophobic surface: 328.235  Hydrophilic surface: 171.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00002275
ACDBLOCKS-ZINC04234972