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CHEMBRIDGE-ZINC00450547

 MMsINC code: MMs00618640
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C16H19NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.50341  SlogP: 2.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116506  Sterimol/B1: 3.58539  Sterimol/B2: 3.62218  Sterimol/B3: 3.69288
  Sterimol/B4: 5.89134  Sterimol/L: 14.2331 
 
 Surface and Volume Properties
  Accessible surface: 513.688  Positive charged surface: 337.231  Negative charged surface: 176.457  Volume: 268.25
  Hydrophobic surface: 367  Hydrophilic surface: 146.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00618641
CHEMBRIDGE-ZINC00450547