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ASINEX-ZINC00293045

 MMsINC code: MMs00111254
Type: Neutral
Formula: C12H19NO
SMILES:   o1cccc1CNC1CCCCC1C
InChI:   InChI=1/C12H19NO/c1-10-5-2-3-7-12(10)13-9-11-6-4-8-14-11/h4,6,8,10,12-13H,2-3,5,7,9H2,1H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.54986  SlogP: 3.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10808  Sterimol/B1: 2.13396  Sterimol/B2: 2.3623  Sterimol/B3: 4.47803
  Sterimol/B4: 5.46383  Sterimol/L: 13.3612 
 
 Surface and Volume Properties
  Accessible surface: 427.3  Positive charged surface: 285.755  Negative charged surface: 141.545  Volume: 210.875
  Hydrophobic surface: 382.304  Hydrophilic surface: 44.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00111255
ASINEX-ZINC00293045