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ASINEX-ZINC00088472

 MMsINC code: MMs00072901
Type: Neutral
Formula: C15H21NO
SMILES:   OC1CC(NC2(C1)CCCC2)c1ccccc1
InChI:   InChI=1/C15H21NO/c17-13-10-14(12-6-2-1-3-7-12)16-15(11-13)8-4-5-9-15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.43114  SlogP: 2.8803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204032  Sterimol/B1: 3.27068  Sterimol/B2: 3.64038  Sterimol/B3: 3.72119
  Sterimol/B4: 5.64472  Sterimol/L: 13.116 
 
 Surface and Volume Properties
  Accessible surface: 458.821  Positive charged surface: 323.971  Negative charged surface: 134.85  Volume: 246.5
  Hydrophobic surface: 415.935  Hydrophilic surface: 42.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00072902
ASINEX-ZINC00088472