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AURORAFEINCHEMIE-ZINC00056792

 MMsINC code: MMs00445649
Type: Ionized
Formula: C20H24NO4+
SMILES:   O(C)c1c2-c3c(CC4[NH+](CCc(cc1OC)c24)C)ccc(OC)c3O
InChI:   InChI=1/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -3.81525  SlogP: 1.84844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088245  Sterimol/B1: 2.0155  Sterimol/B2: 3.26305  Sterimol/B3: 3.60973
  Sterimol/B4: 11.0291  Sterimol/L: 14.138 
 
 Surface and Volume Properties
  Accessible surface: 573.318  Positive charged surface: 479.575  Negative charged surface: 89.6487  Volume: 335.625
  Hydrophobic surface: 499.83  Hydrophilic surface: 73.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00445648
AURORAFEINCHEMIE-ZINC00056792