MMsINC Database Search


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MMsINC code: MMs02664576

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

Oc1ccccc1C(=O)C1=CC(C(=O)[O-])=C(NC1=O)C

InChI:

InChI=1/C14H11NO5/c1-7-9(14(19)20)6-10(13(18)15-7)12(17)8-4-2-3-5-11(8)16/h2-6,16H,1H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6838 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -3.00927	SlogP: -0.345	Reactive groups: 1

Topological Properties
Globularity: 0.0813791	Sterimol/B1: 2.84682	Sterimol/B2: 3.14463	Sterimol/B3: 4.05157
Sterimol/B4: 5.67249	Sterimol/L: 13.7084

Surface and Volume Properties
Accessible surface: 464.852	Positive charged surface: 221.23	Negative charged surface: 243.622	Volume: 237
Hydrophobic surface: 258.209	Hydrophilic surface: 206.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02664575
PUBCHEM-ZINC00366900