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AURORAFEINCHEMIE-ZINC03440692

 MMsINC code: MMs00456322
Type: Neutral
Formula: C12H19NO
SMILES:   O(CCN)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H19NO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -3.1462  SlogP: 2.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724893  Sterimol/B1: 2.3665  Sterimol/B2: 3.54472  Sterimol/B3: 4.06765
  Sterimol/B4: 4.86764  Sterimol/L: 13.7616 
 
 Surface and Volume Properties
  Accessible surface: 443.434  Positive charged surface: 320.467  Negative charged surface: 122.967  Volume: 213.25
  Hydrophobic surface: 319.239  Hydrophilic surface: 124.195
 
 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


MMs00456323
AURORAFEINCHEMIE-ZINC03440692