MMsINC Database Search


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MMsINC code: MMs00410645

Type: Ionized
Formula: C₁₁H₅NO₅-2

SMILES:

O=C1Nc2c(C=C1C(=O)[O-])cc(cc2)C(=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-9-7(11(16)17)4-6-3-5(10(14)15)1-2-8(6)12-9/h1-4H,(H,12,13)(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2897 kcal/mol

Physical Properties
Molecular Weight: 231.163 g/mol	logS: -2.71092	SlogP: -1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.015603	Sterimol/B1: 2.89279	Sterimol/B2: 2.96097	Sterimol/B3: 3.27288
Sterimol/B4: 5.23652	Sterimol/L: 12.7779

Surface and Volume Properties
Accessible surface: 392.461	Positive charged surface: 148.065	Negative charged surface: 244.396	Volume: 187.125
Hydrophobic surface: 140.253	Hydrophilic surface: 252.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00410644
ASINEX-ZINC04945632