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PUBCHEM-ZINC03677899

 MMsINC code: MMs03039697
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)C(N)(C)c1ccc(cc1C)C)CC
InChI:   InChI=1/C13H19NO2/c1-5-16-12(15)13(4,14)11-7-6-9(2)8-10(11)3/h6-8H,5,14H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -3.06023  SlogP: 2.35194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959519  Sterimol/B1: 3.10934  Sterimol/B2: 3.25271  Sterimol/B3: 4.02676
  Sterimol/B4: 5.32156  Sterimol/L: 14.0764 
 
 Surface and Volume Properties
  Accessible surface: 460.569  Positive charged surface: 303.881  Negative charged surface: 156.688  Volume: 232
  Hydrophobic surface: 357.557  Hydrophilic surface: 103.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.