MMsINC Database Search


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MMsINC code: MMs01087071

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

OC(=O)c1ccc(cc1C(=O)Nc1ncccc1)C(O)=O

InChI:

InChI=1/C14H10N2O5/c17-12(16-11-3-1-2-6-15-11)10-7-8(13(18)19)4-5-9(10)14(20)21/h1-7H,(H,18,19)(H,20,21)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7143 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -2.34679	SlogP: 1.7303	Reactive groups: 0

Topological Properties
Globularity: 0.0412432	Sterimol/B1: 2.45533	Sterimol/B2: 3.79007	Sterimol/B3: 3.86727
Sterimol/B4: 7.2445	Sterimol/L: 14.7289

Surface and Volume Properties
Accessible surface: 491.962	Positive charged surface: 295.939	Negative charged surface: 196.023	Volume: 245
Hydrophobic surface: 266.701	Hydrophilic surface: 225.261

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01087072
CHEMSTAR-ZINC04015754