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MMsINC code: MMs00897267

Type: Ionized
Formula: C₂₂H₁₄NO₅-

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3C)C(=O)[O-])C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C22H15NO5/c1-12-6-7-14(21(25)26)10-18(12)23-20(24)17-11-16-15-5-3-2-4-13(15)8-9-19(16)28-22(17)27/h2-11H,1H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4999 kcal/mol

Physical Properties
Molecular Weight: 372.356 g/mol	logS: -7.04522	SlogP: 2.45282	Reactive groups: 0

Topological Properties
Globularity: 0.00183212	Sterimol/B1: 2.3807	Sterimol/B2: 2.38074	Sterimol/B3: 2.45581
Sterimol/B4: 8.32449	Sterimol/L: 17.7286

Surface and Volume Properties
Accessible surface: 600.515	Positive charged surface: 287.283	Negative charged surface: 302.659	Volume: 337.875
Hydrophobic surface: 430.745	Hydrophilic surface: 169.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00897266
CHEMDIV-ZINC02951559