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ASINEX-ZINC04998651

 MMsINC code: MMs00427806
Type: Neutral
Formula: C12H19NO
SMILES:   O(CCN)c1cc(ccc1C)C(C)C
InChI:   InChI=1/C12H19NO/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13/h4-5,8-9H,6-7,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.79145  SlogP: 2.45592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986085  Sterimol/B1: 2.39613  Sterimol/B2: 3.55204  Sterimol/B3: 3.68138
  Sterimol/B4: 6.89154  Sterimol/L: 12.6524 
 
 Surface and Volume Properties
  Accessible surface: 450.593  Positive charged surface: 337.154  Negative charged surface: 113.439  Volume: 217.5
  Hydrophobic surface: 345.249  Hydrophilic surface: 105.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00427807
ASINEX-ZINC04998651