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MMsINC code: MMs00493067

Type: Ionized
Formula: C₁₈H₁₂NO₆-

SMILES:

O1c2cc(OC)ccc2C=C(C(=O)Nc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H13NO6/c1-24-13-6-5-10-8-14(18(23)25-15(10)9-13)16(20)19-12-4-2-3-11(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8044 kcal/mol

Physical Properties
Molecular Weight: 338.295 g/mol	logS: -5.05725	SlogP: 0.9998	Reactive groups: 0

Topological Properties
Globularity: 0.00186011	Sterimol/B1: 2.3877	Sterimol/B2: 2.38991	Sterimol/B3: 4.19185
Sterimol/B4: 4.91536	Sterimol/L: 19.5034

Surface and Volume Properties
Accessible surface: 556.909	Positive charged surface: 300.893	Negative charged surface: 256.015	Volume: 298.5
Hydrophobic surface: 369.924	Hydrophilic surface: 186.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00493066
CHEMBLOCK-ZINC00064297