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CHEMBLOCK-ZINC04343310

MMsINC code: MMs00547966

Type: Neutral
Formula: C14H19NO2
SMILES:   OC(=O)C1CCCN(C1)CCc1ccccc1
InChI:   InChI=1/C14H19NO2/c16-14(17)13-7-4-9-15(11-13)10-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,16,17)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -1.6225  SlogP: 2.02567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067309  Sterimol/B1: 2.83753  Sterimol/B2: 3.54712  Sterimol/B3: 3.72454
  Sterimol/B4: 4.7904  Sterimol/L: 15.4216 
 
 Surface and Volume Properties
  Accessible surface: 476.114  Positive charged surface: 322.163  Negative charged surface: 153.95  Volume: 240
  Hydrophobic surface: 385.104  Hydrophilic surface: 91.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.