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IBS-ZINC04365693

 MMsINC code: MMs01885609
Type: Neutral
Formula: C12H23NO
SMILES:   OCCNCC1C(CC(=CC1C)C)C
InChI:   InChI=1/C12H23NO/c1-9-6-10(2)12(11(3)7-9)8-13-4-5-14/h6,10-14H,4-5,7-8H2,1-3H3/t10-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.52583  SlogP: 1.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110028  Sterimol/B1: 1.969  Sterimol/B2: 3.06418  Sterimol/B3: 4.77326
  Sterimol/B4: 5.40986  Sterimol/L: 13.4361 
 
 Surface and Volume Properties
  Accessible surface: 441.448  Positive charged surface: 350.68  Negative charged surface: 90.7681  Volume: 224.5
  Hydrophobic surface: 333.874  Hydrophilic surface: 107.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01885610
IBS-ZINC04365693