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PUBCHEM-ZINC03705379

 MMsINC code: MMs03051187
Type: Neutral
Formula: C11H17NO
SMILES:   O(CC)c1ccc(cc1C(N)C)C
InChI:   InChI=1/C11H17NO/c1-4-13-11-6-5-8(2)7-10(11)9(3)12/h5-7,9H,4,12H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.22852  SlogP: 2.50892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773016  Sterimol/B1: 2.81593  Sterimol/B2: 3.27332  Sterimol/B3: 4.08433
  Sterimol/B4: 5.66224  Sterimol/L: 12.0967 
 
 Surface and Volume Properties
  Accessible surface: 414.665  Positive charged surface: 286.362  Negative charged surface: 128.304  Volume: 198.75
  Hydrophobic surface: 317.865  Hydrophilic surface: 96.8
 
 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


MMs03051188
PUBCHEM-ZINC03705379