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LOPAC-ZINC04475243

 MMsINC code: MMs02126336
Type: Neutral
Formula: C20H30NO3+
SMILES:   O(C(CO)c1ccccc1)C(=O)C1CC2[N+](C(C1)CC2)(C(C)C)C
InChI:   InChI=1/C20H30NO3/c1-14(2)21(3)17-9-10-18(21)12-16(11-17)20(23)24-19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17-,18+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.464 g/mol  logS: -2.84724  SlogP: 3.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113703  Sterimol/B1: 2.59841  Sterimol/B2: 3.19938  Sterimol/B3: 4.62436
  Sterimol/B4: 6.21772  Sterimol/L: 15.8091 
 
 Surface and Volume Properties
  Accessible surface: 583.515  Positive charged surface: 413.752  Negative charged surface: 169.763  Volume: 339.625
  Hydrophobic surface: 466.849  Hydrophilic surface: 116.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.