MMsINC Database Search


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MMsINC code: MMs02180758

Type: Neutral
Formula: C₁₉H₂₀NO₄+

SMILES:

O(C)c1ccc(cc1O)Cc1c2cc(OC)c(O)cc2c[n+](c1)C

InChI:

InChI=1/C19H19NO4/c1-20-10-13(6-12-4-5-18(23-2)16(21)7-12)15-9-19(24-3)17(22)8-14(15)11-20/h4-5,7-11H,6H2,1-3H3,(H-,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.23 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.05403	SlogP: 3.04267	Reactive groups: 0

Topological Properties
Globularity: 0.149288	Sterimol/B1: 1.97418	Sterimol/B2: 3.70717	Sterimol/B3: 4.26844
Sterimol/B4: 10.7449	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 563.294	Positive charged surface: 442.241	Negative charged surface: 111.558	Volume: 316
Hydrophobic surface: 404.19	Hydrophilic surface: 159.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.