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ENAMINE-ZINC04340536

 MMsINC code: MMs01538802
Type: Neutral
Formula: C17H22NO3+
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C17H21NO3/c1-11-5-7-18(8-6-11)10-13-9-16(20)21-17-12(2)15(19)4-3-14(13)17/h3-4,9,11,19H,5-8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.72198  SlogP: 1.31782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126111  Sterimol/B1: 2.63215  Sterimol/B2: 4.45601  Sterimol/B3: 5.02045
  Sterimol/B4: 5.92211  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 526.95  Positive charged surface: 367.836  Negative charged surface: 159.113  Volume: 289.875
  Hydrophobic surface: 390.666  Hydrophilic surface: 136.284
 
 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


MMs01538803
ENAMINE-ZINC04340536