MMsINC Database Search


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MMsINC code: MMs00084376

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

o1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-9H,(H,15,16)(H,17,18)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.987 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.87814	SlogP: 0.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0281339	Sterimol/B1: 2.67174	Sterimol/B2: 3.13844	Sterimol/B3: 3.52926
Sterimol/B4: 5.17556	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 481.128	Positive charged surface: 215.183	Negative charged surface: 265.945	Volume: 236.375
Hydrophobic surface: 369.303	Hydrophilic surface: 111.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00084375
ASINEX-ZINC00174607