MMsINC Database Search


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MMsINC code: MMs02756314

Type: Ionized
Formula: C₂₂H₁₄NO₄-

SMILES:

O=C1N(c2cccc(C(=O)[O-])c2C)C(=O)c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H15NO4/c1-13-14(22(26)27)11-6-12-19(13)23-20(24)17-9-4-2-7-15(17)16-8-3-5-10-18(16)21(23)25/h2-12H,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.312 kcal/mol

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -6.57529	SlogP: 2.82612	Reactive groups: 0

Topological Properties
Globularity: 0.042165	Sterimol/B1: 3.44578	Sterimol/B2: 3.93973	Sterimol/B3: 4.54683
Sterimol/B4: 7.55042	Sterimol/L: 14.9159

Surface and Volume Properties
Accessible surface: 556.033	Positive charged surface: 245.305	Negative charged surface: 306.091	Volume: 329
Hydrophobic surface: 418.798	Hydrophilic surface: 137.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02756313
PUBCHEM-ZINC01010636