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ENAMINE-ZINC06609616

 MMsINC code: MMs01686086
Type: Neutral
Formula: C18H24NO3+
SMILES:   O1c2c(cc(CC)c(O)c2)C(=CC1=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C18H23NO3/c1-3-13-8-15-14(11-19-6-4-12(2)5-7-19)9-18(21)22-17(15)10-16(13)20/h8-10,12,20H,3-7,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -4.2372  SlogP: 1.57177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139105  Sterimol/B1: 2.5709  Sterimol/B2: 2.80582  Sterimol/B3: 4.44573
  Sterimol/B4: 9.63474  Sterimol/L: 13.7368 
 
 Surface and Volume Properties
  Accessible surface: 552.807  Positive charged surface: 387.54  Negative charged surface: 165.268  Volume: 309.375
  Hydrophobic surface: 391.428  Hydrophilic surface: 161.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01686087
ENAMINE-ZINC06609616