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ENAMINE-ZINC06078278

 MMsINC code: MMs01652728
Type: Neutral
Formula: C20H26NO3+
SMILES:   O1c2cc(O)c(cc2C2=C(CCC2)C1=O)C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C20H25NO3/c1-12-5-3-6-13(2)21(12)11-14-9-17-15-7-4-8-16(15)20(23)24-19(17)10-18(14)22/h9-10,12-13,22H,3-8,11H2,1-2H3/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -4.42521  SlogP: 2.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101427  Sterimol/B1: 2.61242  Sterimol/B2: 3.24873  Sterimol/B3: 4.72029
  Sterimol/B4: 6.31713  Sterimol/L: 14.9118 
 
 Surface and Volume Properties
  Accessible surface: 553.475  Positive charged surface: 407.975  Negative charged surface: 145.501  Volume: 332.125
  Hydrophobic surface: 424.888  Hydrophilic surface: 128.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01652729
ENAMINE-ZINC06078278