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CHEMBRIDGE-ZINC04021876

 MMsINC code: MMs00759776
Type: Neutral
Formula: C15H23NO
SMILES:   OC1CCCN(C1)CCC(C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-13(14-6-3-2-4-7-14)9-11-16-10-5-8-15(17)12-16/h2-4,6-7,13,15,17H,5,8-12H2,1H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.38463  SlogP: 2.6369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927287  Sterimol/B1: 1.99075  Sterimol/B2: 2.23222  Sterimol/B3: 5.24854
  Sterimol/B4: 5.39388  Sterimol/L: 15.2616 
 
 Surface and Volume Properties
  Accessible surface: 495.553  Positive charged surface: 357.143  Negative charged surface: 138.41  Volume: 255.75
  Hydrophobic surface: 425.081  Hydrophilic surface: 70.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00759777
CHEMBRIDGE-ZINC04021876