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CHEMBRIDGE-ZINC00465828

 MMsINC code: MMs00624730
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C(C)C)CC(O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C15H23NO2/c1-12(2)18-11-15(17)10-16-8-7-13-5-3-4-6-14(13)9-16/h3-6,12,15,17H,7-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.03472  SlogP: 2.09697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438099  Sterimol/B1: 3.02123  Sterimol/B2: 3.02436  Sterimol/B3: 3.49775
  Sterimol/B4: 6.1276  Sterimol/L: 16.289 
 
 Surface and Volume Properties
  Accessible surface: 524.957  Positive charged surface: 374.783  Negative charged surface: 150.175  Volume: 267.25
  Hydrophobic surface: 432.658  Hydrophilic surface: 92.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00624731
CHEMBRIDGE-ZINC00465828