MMsINC Database Search


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MMsINC code: MMs00831843

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

Oc1ccc(cc1)-c1c(c2c(nc1C(O)=O)cccc2)C(O)=O

InChI:

InChI=1/C17H11NO5/c19-10-7-5-9(6-8-10)13-14(16(20)21)11-3-1-2-4-12(11)18-15(13)17(22)23/h1-8,19H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7319 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -4.12957	SlogP: 3.0038	Reactive groups: 0

Topological Properties
Globularity: 0.0630498	Sterimol/B1: 3.22125	Sterimol/B2: 3.42357	Sterimol/B3: 4.11827
Sterimol/B4: 7.00044	Sterimol/L: 14.8693

Surface and Volume Properties
Accessible surface: 503.205	Positive charged surface: 278.763	Negative charged surface: 217.842	Volume: 265.5
Hydrophobic surface: 277.098	Hydrophilic surface: 226.107

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

MMs00831844
CHEMDIV-ZINC00089200