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CHEMBLOCK-ZINC04779406

 MMsINC code: MMs00579278
Type: Neutral
Formula: C11H17NO
SMILES:   O(CC(N)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C11H17NO/c1-8-4-9(2)6-11(5-8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.40167  SlogP: 2.02944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687376  Sterimol/B1: 2.16573  Sterimol/B2: 3.4324  Sterimol/B3: 3.44212
  Sterimol/B4: 7.27513  Sterimol/L: 12.0217 
 
 Surface and Volume Properties
  Accessible surface: 427.889  Positive charged surface: 297.417  Negative charged surface: 130.472  Volume: 198.5
  Hydrophobic surface: 349.648  Hydrophilic surface: 78.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00579279
CHEMBLOCK-ZINC04779406