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NCID-ZINC01663479

MMsINC code: MMs02299877

Type: Neutral
Formula: C16H17NO4
SMILES:   O(Cc1ccccc1)C=1C(=O)C=CN(CCC(O)=O)C=1C
InChI:   InChI=1/C16H17NO4/c1-12-16(21-11-13-5-3-2-4-6-13)14(18)7-9-17(12)10-8-15(19)20/h2-7,9H,8,10-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -2.55199  SlogP: 2.5742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459754  Sterimol/B1: 2.89882  Sterimol/B2: 3.1234  Sterimol/B3: 3.29183
  Sterimol/B4: 6.75623  Sterimol/L: 16.1931 
 
 Surface and Volume Properties
  Accessible surface: 532.263  Positive charged surface: 302.66  Negative charged surface: 229.603  Volume: 276
  Hydrophobic surface: 381.41  Hydrophilic surface: 150.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02299878
NCID-ZINC01663479