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MMsINC code: MMs02203515

Type: Ionized
Formula: C₁₉H₁₅NO₆-2

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1

InChI:

InChI=1/C19H17NO6/c21-16-4-2-1-3-15(16)17(22)10-7-13-5-8-14(9-6-13)20(11-18(23)24)12-19(25)26/h1-10,21H,11-12H2,(H,23,24)(H,25,26)/p-2/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.052 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.04155	SlogP: -0.4055	Reactive groups: 1

Topological Properties
Globularity: 0.0159068	Sterimol/B1: 3.05636	Sterimol/B2: 3.23785	Sterimol/B3: 3.39906
Sterimol/B4: 6.67614	Sterimol/L: 18.1905

Surface and Volume Properties
Accessible surface: 585.108	Positive charged surface: 281.182	Negative charged surface: 303.926	Volume: 320.125
Hydrophobic surface: 359.177	Hydrophilic surface: 225.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02203514
NANOSIN-ZINC03898707