MMsINC Database Search


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MMsINC code: MMs00492790

Type: Ionized
Formula: C₂₀H₁₄NO₃-

SMILES:

O=C(N(c1ccccc1)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15NO3/c22-19(17-13-7-8-14-18(17)20(23)24)21(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.159 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -5.30259	SlogP: 3.0286	Reactive groups: 0

Topological Properties
Globularity: 0.197776	Sterimol/B1: 3.33953	Sterimol/B2: 4.44298	Sterimol/B3: 4.64733
Sterimol/B4: 7.3993	Sterimol/L: 14.1486

Surface and Volume Properties
Accessible surface: 537.781	Positive charged surface: 263.085	Negative charged surface: 274.696	Volume: 307
Hydrophobic surface: 446.535	Hydrophilic surface: 91.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00492789
CHEMBLOCK-ZINC00063037