MMsINC Database Search


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MMsINC code: MMs00375368

Type: Ionized
Formula: C₂₀H₁₂NO₄-

SMILES:

O=C1N(C(C(=O)[O-])c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H13NO4/c22-18-14-10-4-8-12-9-5-11-15(16(12)14)19(23)21(18)17(20(24)25)13-6-2-1-3-7-13/h1-11,17H,(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9594 kcal/mol

Physical Properties
Molecular Weight: 330.319 g/mol	logS: -5.8368	SlogP: 2.0225	Reactive groups: 0

Topological Properties
Globularity: 0.165252	Sterimol/B1: 2.31702	Sterimol/B2: 4.82022	Sterimol/B3: 5.11389
Sterimol/B4: 7.15452	Sterimol/L: 13.6844

Surface and Volume Properties
Accessible surface: 528.786	Positive charged surface: 247.181	Negative charged surface: 270.673	Volume: 300.5
Hydrophobic surface: 412.005	Hydrophilic surface: 116.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00375367
ASINEX-ZINC04832196