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ASINEX-ZINC04227443

 MMsINC code: MMs00319305
Type: Ionized
Formula: C11H18NO+
SMILES:   O(CC[NH3+])c1ccc(cc1)C(C)C
InChI:   InChI=1/C11H17NO/c1-9(2)10-3-5-11(6-4-10)13-8-7-12/h3-6,9H,7-8,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.60659  SlogP: 1.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723731  Sterimol/B1: 2.48717  Sterimol/B2: 2.85299  Sterimol/B3: 4.41155
  Sterimol/B4: 4.71125  Sterimol/L: 13.7568 
 
 Surface and Volume Properties
  Accessible surface: 435.3  Positive charged surface: 340.625  Negative charged surface: 94.6742  Volume: 203.75
  Hydrophobic surface: 315.541  Hydrophilic surface: 119.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00319304
ASINEX-ZINC04227443