MMsINC Database Search


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MMsINC code: MMs00286987

Type: Ionized
Formula: C₁₇H₁₀NO₄-

SMILES:

O=C1C=C(Nc2ccccc2C(=O)[O-])c2c(cccc2)C1=O

InChI:

InChI=1/C17H11NO4/c19-15-9-14(10-5-1-2-6-11(10)16(15)20)18-13-8-4-3-7-12(13)17(21)22/h1-9,18H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0686 kcal/mol

Physical Properties
Molecular Weight: 292.27 g/mol	logS: -4.53556	SlogP: 1.2685	Reactive groups: 1

Topological Properties
Globularity: 0.0468284	Sterimol/B1: 2.35047	Sterimol/B2: 2.73339	Sterimol/B3: 3.74172
Sterimol/B4: 7.79774	Sterimol/L: 13.9102

Surface and Volume Properties
Accessible surface: 484.464	Positive charged surface: 220.123	Negative charged surface: 264.341	Volume: 261.625
Hydrophobic surface: 321.984	Hydrophilic surface: 162.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00286986
ASINEX-ZINC03151228