MMsINC Database Search


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MMsINC code: MMs03778579

Type: Neutral
Formula: C₂₀H₂₀NO₄+

SMILES:

O1c2cc(ccc2OC1)Cc1[n+](ccc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C20H20NO4/c1-21-7-6-14-10-18(22-2)19(23-3)11-15(14)16(21)8-13-4-5-17-20(9-13)25-12-24-17/h4-7,9-11H,8,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.601 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.88595	SlogP: 3.36017	Reactive groups: 0

Topological Properties
Globularity: 0.134273	Sterimol/B1: 2.67227	Sterimol/B2: 2.80025	Sterimol/B3: 4.98293
Sterimol/B4: 8.86463	Sterimol/L: 16.0746

Surface and Volume Properties
Accessible surface: 561.62	Positive charged surface: 431.975	Negative charged surface: 119.484	Volume: 322.125
Hydrophobic surface: 448.629	Hydrophilic surface: 112.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.