MMsINC Database Search


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MMsINC code: MMs03080459

Type: Ionized
Formula: C₁₀H₆NO₄-

SMILES:

Oc1cc(ccc1O)\C=C(/C#N)\C(=O)[O-]

InChI:

InChI=1/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,(H,14,15)/p-1/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2203 kcal/mol

Physical Properties
Molecular Weight: 204.161 g/mol	logS: -1.78361	SlogP: -0.245316	Reactive groups: 0

Topological Properties
Globularity: 0.0664949	Sterimol/B1: 2.42124	Sterimol/B2: 2.96182	Sterimol/B3: 3.58905
Sterimol/B4: 5.62145	Sterimol/L: 12.4158

Surface and Volume Properties
Accessible surface: 381.18	Positive charged surface: 175.615	Negative charged surface: 205.564	Volume: 177.75
Hydrophobic surface: 142.963	Hydrophilic surface: 238.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03080458
PUBCHEM-ZINC03871432