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MDPI-ZINC03845290

 MMsINC code: MMs02178594
Type: Neutral
Formula: C10H15NO
SMILES:   OCCc1cc(ccc1)CCN
InChI:   InChI=1/C10H15NO/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8,12H,4-7,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -0.94376  SlogP: 0.72254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08896  Sterimol/B1: 2.39692  Sterimol/B2: 2.46654  Sterimol/B3: 3.51339
  Sterimol/B4: 6.05403  Sterimol/L: 12.1877 
 
 Surface and Volume Properties
  Accessible surface: 395.642  Positive charged surface: 287.926  Negative charged surface: 107.716  Volume: 180.25
  Hydrophobic surface: 274.985  Hydrophilic surface: 120.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02178595
MDPI-ZINC03845290