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MDPI-ZINC03845290

 MMsINC code: MMs02178595
Type: Ionized
Formula: C10H16NO+
SMILES:   OCCc1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C10H15NO/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8,12H,4-7,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -0.91937  SlogP: 0.00574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840078  Sterimol/B1: 2.47701  Sterimol/B2: 2.5425  Sterimol/B3: 3.50172
  Sterimol/B4: 6.43003  Sterimol/L: 11.9995 
 
 Surface and Volume Properties
  Accessible surface: 403.383  Positive charged surface: 309.577  Negative charged surface: 93.8058  Volume: 185.25
  Hydrophobic surface: 266.844  Hydrophilic surface: 136.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02178594
MDPI-ZINC03845290