MMsINC Database Search


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MMsINC code: MMs00760668

Type: Neutral
Formula: C₁₄H₉NO₆

SMILES:

OC(=O)c1cnc(cc1-c1cc(ccc1)C(O)=O)C(O)=O

InChI:

InChI=1/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0802 kcal/mol

Physical Properties
Molecular Weight: 287.227 g/mol	logS: -2.61424	SlogP: 1.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0883218	Sterimol/B1: 2.16541	Sterimol/B2: 4.70784	Sterimol/B3: 4.766
Sterimol/B4: 5.98451	Sterimol/L: 13.7589

Surface and Volume Properties
Accessible surface: 481.5	Positive charged surface: 280.209	Negative charged surface: 198.509	Volume: 240.25
Hydrophobic surface: 186.582	Hydrophilic surface: 294.918

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs00760669
CHEMBRIDGE-ZINC04044291