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ENAMINE-ZINC06851610

 MMsINC code: MMs01706440
Type: Neutral
Formula: C18H24NO3+
SMILES:   O1c2c(cc(CC)c(O)c2)C(=CC1=O)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C18H23NO3/c1-3-13-7-15-14(11-19-6-4-5-12(2)10-19)8-18(21)22-17(15)9-16(13)20/h7-9,12,20H,3-6,10-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.92375  SlogP: 1.57177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149291  Sterimol/B1: 2.53335  Sterimol/B2: 3.42767  Sterimol/B3: 4.96908
  Sterimol/B4: 8.44054  Sterimol/L: 13.4823 
 
 Surface and Volume Properties
  Accessible surface: 542.359  Positive charged surface: 376.541  Negative charged surface: 165.818  Volume: 307.875
  Hydrophobic surface: 378.036  Hydrophilic surface: 164.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01706441
ENAMINE-ZINC06851610