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CHEMBLOCK-ZINC04689828

 MMsINC code: MMs00569600
Type: Neutral
Formula: C11H17NO
SMILES:   O(CCN)c1c(cc(cc1C)C)C
InChI:   InChI=1/C11H17NO/c1-8-6-9(2)11(10(3)7-8)13-5-4-12/h6-7H,4-5,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.92148  SlogP: 1.94936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538253  Sterimol/B1: 2.49642  Sterimol/B2: 2.7434  Sterimol/B3: 4.36467
  Sterimol/B4: 5.1001  Sterimol/L: 12.5305 
 
 Surface and Volume Properties
  Accessible surface: 408.196  Positive charged surface: 293.042  Negative charged surface: 115.155  Volume: 199.625
  Hydrophobic surface: 349.895  Hydrophilic surface: 58.301
 
 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


MMs00569601
CHEMBLOCK-ZINC04689828