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PUBCHEM-ZINC00029980

MMsINC code: MMs02627365

Type: Neutral
Formula: C15H21NO2
SMILES:   O(CC)c1ccc(cc1)C(=O)N1CCCCC1C
InChI:   InChI=1/C15H21NO2/c1-3-18-14-9-7-13(8-10-14)15(17)16-11-5-4-6-12(16)2/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.88397  SlogP: 3.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518692  Sterimol/B1: 3.05308  Sterimol/B2: 3.14049  Sterimol/B3: 3.94348
  Sterimol/B4: 4.89482  Sterimol/L: 15.0944 
 
 Surface and Volume Properties
  Accessible surface: 494.471  Positive charged surface: 353.67  Negative charged surface: 140.801  Volume: 256.125
  Hydrophobic surface: 423.725  Hydrophilic surface: 70.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.