MMsINC Database Search


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MMsINC code: MMs00255442

Type: Ionized
Formula: C₁₀H₆NO₄-

SMILES:

O=C1c2c(N(CC(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C10H7NO4/c12-8(13)5-11-7-4-2-1-3-6(7)9(14)10(11)15/h1-4H,5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1367 kcal/mol

Physical Properties
Molecular Weight: 204.161 g/mol	logS: -2.19102	SlogP: -1.0342	Reactive groups: 0

Topological Properties
Globularity: 0.0712026	Sterimol/B1: 2.92943	Sterimol/B2: 3.52912	Sterimol/B3: 3.55994
Sterimol/B4: 5.76234	Sterimol/L: 10.1304

Surface and Volume Properties
Accessible surface: 366.483	Positive charged surface: 164.17	Negative charged surface: 202.313	Volume: 172.625
Hydrophobic surface: 190.835	Hydrophilic surface: 175.648

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:

MMs00255441
ASINEX-ZINC01605509