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PUBCHEM-ZINC00759124

MMsINC code: MMs02737909

Type: Neutral
Formula: C14H23NO2
SMILES:   OC(CN(Cc1cc(ccc1)C)CC(O)C)C
InChI:   InChI=1/C14H23NO2/c1-11-5-4-6-14(7-11)10-15(8-12(2)16)9-13(3)17/h4-7,12-13,16-17H,8-10H2,1-3H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -1.97959  SlogP: 1.82502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172134  Sterimol/B1: 2.53237  Sterimol/B2: 2.93088  Sterimol/B3: 4.9415
  Sterimol/B4: 7.3825  Sterimol/L: 12.5487 
 
 Surface and Volume Properties
  Accessible surface: 493.44  Positive charged surface: 339.475  Negative charged surface: 153.965  Volume: 256.75
  Hydrophobic surface: 378.081  Hydrophilic surface: 115.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02737910
PUBCHEM-ZINC00759124