MMsINC Database Search


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MMsINC code: MMs03033180

Type: Neutral
Formula: C₁₉H₁₆NO₄+

SMILES:

O1c2c(OC1)cc1c(cc-3[n+](CCc4cc(O)c(OC)cc-34)c1)c2

InChI:

InChI=1/C19H15NO4/c1-22-17-8-14-11(5-16(17)21)2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(14)20/h4-9H,2-3,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.211 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.09682	SlogP: 3.05967	Reactive groups: 0

Topological Properties
Globularity: 0.0208578	Sterimol/B1: 2.41687	Sterimol/B2: 2.71115	Sterimol/B3: 3.25213
Sterimol/B4: 8.76282	Sterimol/L: 16.3846

Surface and Volume Properties
Accessible surface: 547.376	Positive charged surface: 388.03	Negative charged surface: 142.414	Volume: 295.375
Hydrophobic surface: 407.462	Hydrophilic surface: 139.914

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.