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PUBCHEM-ZINC02009374

 MMsINC code: MMs02848245
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3669 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: 0.107655  Sterimol/B1: 2.43588  Sterimol/B2: 2.91097  Sterimol/B3: 4.18557
  Sterimol/B4: 4.58874  Sterimol/L: 13.441 
 
 Surface and Volume Properties
  Accessible surface: 421.591  Positive charged surface: 301.927  Negative charged surface: 119.665  Volume: 200.125
  Hydrophobic surface: 317.832  Hydrophilic surface: 103.759
 
 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:


MMs02848244
PUBCHEM-ZINC02009374