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PUBCHEM-ZINC02009373

 MMsINC code: MMs02848243
Type: Ionized
Formula: C11H18NO+
SMILES:   OC(C([NH3+])CC)c1ccc(cc1)C
InChI:   InChI=1/C11H17NO/c1-3-10(12)11(13)9-6-4-8(2)5-7-9/h4-7,10-11,13H,3,12H2,1-2H3/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.82577  SlogP: 1.14442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127441  Sterimol/B1: 2.79729  Sterimol/B2: 3.00121  Sterimol/B3: 4.33833
  Sterimol/B4: 4.47324  Sterimol/L: 13.6267 
 
 Surface and Volume Properties
  Accessible surface: 416.676  Positive charged surface: 298.841  Negative charged surface: 117.834  Volume: 202.125
  Hydrophobic surface: 310.147  Hydrophilic surface: 106.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02848242
PUBCHEM-ZINC02009373