MMsINC Database Search


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MMsINC code: MMs02241413

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O(C)c1c2Cc3c([n+](cc4cc(OC)c(OC)cc34)C)-c2ccc1O

InChI:

InChI=1/C20H19NO4/c1-21-10-11-7-17(23-2)18(24-3)9-13(11)14-8-15-12(19(14)21)5-6-16(22)20(15)25-4/h5-7,9-10H,8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.221 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.21604	SlogP: 3.32607	Reactive groups: 0

Topological Properties
Globularity: 0.0206246	Sterimol/B1: 2.2681	Sterimol/B2: 2.70062	Sterimol/B3: 2.78243
Sterimol/B4: 9.73984	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 572.14	Positive charged surface: 452.842	Negative charged surface: 103.438	Volume: 322.375
Hydrophobic surface: 462.244	Hydrophilic surface: 109.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.