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PUBCHEM-ZINC00297746

 MMsINC code: MMs02651544
Type: Neutral
Formula: C13H19NO
SMILES:   O(CCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.0873  SlogP: 2.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125748  Sterimol/B1: 3.15215  Sterimol/B2: 3.67306  Sterimol/B3: 4.03268
  Sterimol/B4: 4.58026  Sterimol/L: 13.7019 
 
 Surface and Volume Properties
  Accessible surface: 455.502  Positive charged surface: 334.538  Negative charged surface: 120.964  Volume: 223.25
  Hydrophobic surface: 450.459  Hydrophilic surface: 5.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02651545
PUBCHEM-ZINC00297746