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PUBCHEM-ZINC03598444

 MMsINC code: MMs03018470
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CCc1ccccc1)CC(O)CN1C(CCC1(C)C)(C)C
InChI:   InChI=1/C19H31NO2/c1-18(2)11-12-19(3,4)20(18)14-17(21)15-22-13-10-16-8-6-5-7-9-16/h5-9,17,21H,10-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.11912  SlogP: 3.25957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661015  Sterimol/B1: 2.36886  Sterimol/B2: 2.5468  Sterimol/B3: 5.042
  Sterimol/B4: 6.07599  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 605.748  Positive charged surface: 409.838  Negative charged surface: 195.91  Volume: 333.75
  Hydrophobic surface: 499.849  Hydrophilic surface: 105.899
 
 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


MMs03018471
PUBCHEM-ZINC03598444