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PUBCHEM-ZINC03644147

 MMsINC code: MMs03032389
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1ccc(cc1)CC(NC)C
InChI:   InChI=1/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.56444  SlogP: 1.84557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124625  Sterimol/B1: 2.68724  Sterimol/B2: 3.04211  Sterimol/B3: 3.8109
  Sterimol/B4: 5.39993  Sterimol/L: 13.0241 
 
 Surface and Volume Properties
  Accessible surface: 410.19  Positive charged surface: 319.738  Negative charged surface: 90.4525  Volume: 201.375
  Hydrophobic surface: 364.538  Hydrophilic surface: 45.652
 
 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


MMs03032390
PUBCHEM-ZINC03644147