MMsINC Database Search


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MMsINC code: MMs02732694

Type: Ionized
Formula: C₁₉H₁₄NO₆-

SMILES:

O1c2cc(ccc2OC1)C=1N(c2c(cc(OC)cc2)C(=O)C=1C(=O)[O-])C

InChI:

InChI=1/C19H15NO6/c1-20-13-5-4-11(24-2)8-12(13)18(21)16(19(22)23)17(20)10-3-6-14-15(7-10)26-9-25-14/h3-8H,9H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2243 kcal/mol

Physical Properties
Molecular Weight: 352.322 g/mol	logS: -4.37667	SlogP: 1.2176	Reactive groups: 1

Topological Properties
Globularity: 0.05587	Sterimol/B1: 2.01019	Sterimol/B2: 3.5832	Sterimol/B3: 4.04855
Sterimol/B4: 7.15566	Sterimol/L: 17.7477

Surface and Volume Properties
Accessible surface: 551.902	Positive charged surface: 355.534	Negative charged surface: 196.368	Volume: 309
Hydrophobic surface: 380.734	Hydrophilic surface: 171.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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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Parent related molecule:

MMs02732693
PUBCHEM-ZINC00717516