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ENAMINE-ZINC02767243

MMsINC code: MMs01287428

Type: Neutral
Formula: C16H17NO4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -1.82654  SlogP: 2.4947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135381  Sterimol/B1: 3.2769  Sterimol/B2: 3.78737  Sterimol/B3: 4.83682
  Sterimol/B4: 5.33819  Sterimol/L: 14.0161 
 
 Surface and Volume Properties
  Accessible surface: 504.387  Positive charged surface: 312.819  Negative charged surface: 191.567  Volume: 268.375
  Hydrophobic surface: 344.116  Hydrophilic surface: 160.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01287429
ENAMINE-ZINC02767243