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PUBCHEM-ZINC05964836

 MMsINC code: MMs03465217
Type: Neutral
Formula: C13H21NO
SMILES:   OC(C(NC)(CC)CC)c1ccccc1
InChI:   InChI=1/C13H21NO/c1-4-13(5-2,14-3)12(15)11-9-7-6-8-10-11/h6-10,12,14-15H,4-5H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.9808  SlogP: 2.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284993  Sterimol/B1: 2.18626  Sterimol/B2: 3.62748  Sterimol/B3: 4.31014
  Sterimol/B4: 6.73021  Sterimol/L: 11.8729 
 
 Surface and Volume Properties
  Accessible surface: 411.98  Positive charged surface: 276.256  Negative charged surface: 135.724  Volume: 229.25
  Hydrophobic surface: 333.518  Hydrophilic surface: 78.462
 
 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


MMs03465218
PUBCHEM-ZINC05964836