MMsINC Database Search


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MMsINC code: MMs00861062

Type: Ionized
Formula: C₂₄H₁₆NO₄-

SMILES:

O(c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C24H17NO4/c26-23(21-7-3-4-8-22(21)24(27)28)25-18-10-13-19(14-11-18)29-20-12-9-16-5-1-2-6-17(16)15-20/h1-15H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5836 kcal/mol

Physical Properties
Molecular Weight: 382.395 g/mol	logS: -7.24531	SlogP: 4.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0481817	Sterimol/B1: 3.13878	Sterimol/B2: 3.21885	Sterimol/B3: 4.84014
Sterimol/B4: 6.11146	Sterimol/L: 20.7126

Surface and Volume Properties
Accessible surface: 645.539	Positive charged surface: 317.118	Negative charged surface: 318.158	Volume: 360.375
Hydrophobic surface: 546.99	Hydrophilic surface: 98.549

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

search links for this molecule:

Parent related molecule:

MMs00861061
CHEMDIV-ZINC00990675