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MDPI-ZINC01531503

 MMsINC code: MMs02175751
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2)C)CC(C)C
InChI:   InChI=1/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.68805  SlogP: 3.07137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165604  Sterimol/B1: 2.19634  Sterimol/B2: 3.33938  Sterimol/B3: 4.33389
  Sterimol/B4: 7.70879  Sterimol/L: 12.7107 
 
 Surface and Volume Properties
  Accessible surface: 473.733  Positive charged surface: 376.195  Negative charged surface: 97.5378  Volume: 261.5
  Hydrophobic surface: 378.932  Hydrophilic surface: 94.801
 
 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


MMs02175752
MDPI-ZINC01531503