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PUBCHEM-ZINC06412419

 MMsINC code: MMs03715601
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1ccc(cc1)CCC(N)CC
InChI:   InChI=1/C11H17NO/c1-2-10(12)6-3-9-4-7-11(13)8-5-9/h4-5,7-8,10,13H,2-3,6,12H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.48007  SlogP: 2.06207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619561  Sterimol/B1: 2.80779  Sterimol/B2: 3.21177  Sterimol/B3: 3.53896
  Sterimol/B4: 4.07358  Sterimol/L: 14.2388 
 
 Surface and Volume Properties
  Accessible surface: 418.812  Positive charged surface: 286.29  Negative charged surface: 132.521  Volume: 198.625
  Hydrophobic surface: 300.882  Hydrophilic surface: 117.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03715602
PUBCHEM-ZINC06412419