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PUBCHEM-ZINC05863362

 MMsINC code: MMs03422828
Type: Neutral
Formula: C11H17NO
SMILES:   O(CC)c1ccc(cc1)CCNC
InChI:   InChI=1/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9-12-2/h4-7,12H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.56444  SlogP: 1.84717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573987  Sterimol/B1: 2.71266  Sterimol/B2: 2.79782  Sterimol/B3: 3.88168
  Sterimol/B4: 4.40104  Sterimol/L: 15.3289 
 
 Surface and Volume Properties
  Accessible surface: 435.394  Positive charged surface: 328.9  Negative charged surface: 106.495  Volume: 199.75
  Hydrophobic surface: 378.851  Hydrophilic surface: 56.543
 
 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


MMs03422829
PUBCHEM-ZINC05863362