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NCID-ZINC01686502

MMsINC code: MMs02319394

Type: Neutral
Formula: C18H17NO3
SMILES:   OC1(CC(N)(C=C1c1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H17NO3/c19-17(16(20)21)11-15(13-7-3-1-4-8-13)18(22,12-17)14-9-5-2-6-10-14/h1-11,22H,12,19H2,(H,20,21)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -3.47702  SlogP: 2.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234767  Sterimol/B1: 3.01224  Sterimol/B2: 3.03963  Sterimol/B3: 4.65392
  Sterimol/B4: 8.24108  Sterimol/L: 11.9934 
 
 Surface and Volume Properties
  Accessible surface: 507.039  Positive charged surface: 300.082  Negative charged surface: 206.957  Volume: 282.25
  Hydrophobic surface: 345.703  Hydrophilic surface: 161.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02319395
NCID-ZINC01686502