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IBS-ZINC04029333

 MMsINC code: MMs01875879
Type: Ionized
Formula: C20H24NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)c1ccccc1)c2OC
InChI:   InChI=1/C20H23NO4/c1-21-9-8-14-10-17-19(25-12-24-17)20(23-2)18(14)15(21)11-16(22)13-6-4-3-5-7-13/h3-7,10,15-16,22H,8-9,11-12H2,1-2H3/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -3.18842  SlogP: 1.85047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45094  Sterimol/B1: 3.37564  Sterimol/B2: 4.5536  Sterimol/B3: 5.36986
  Sterimol/B4: 6.12371  Sterimol/L: 12.7811 
 
 Surface and Volume Properties
  Accessible surface: 527.88  Positive charged surface: 437.669  Negative charged surface: 90.2109  Volume: 335.25
  Hydrophobic surface: 437.246  Hydrophilic surface: 90.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01875878
IBS-ZINC04029333