MMsINC Database Search


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MMsINC code: MMs00315178

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

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

InChI:

InChI=1/C15H11NO4/c17-12(18)7-8-16-14(19)10-5-1-3-9-4-2-6-11(13(9)10)15(16)20/h1-6H,7-8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1226 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -3.95082	SlogP: 0.5758	Reactive groups: 0

Topological Properties
Globularity: 0.040858	Sterimol/B1: 2.43487	Sterimol/B2: 2.85461	Sterimol/B3: 3.2284
Sterimol/B4: 7.2986	Sterimol/L: 13.657

Surface and Volume Properties
Accessible surface: 453.046	Positive charged surface: 218.634	Negative charged surface: 223.341	Volume: 237.75
Hydrophobic surface: 293.318	Hydrophilic surface: 159.728

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

search links for this molecule:

Parent related molecule:

MMs00315177
ASINEX-ZINC04173980