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MMsINC code: MMs02097145

Type: Neutral
Formula: C₁₄H₉NO₄

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(O)=O)c(nc12)C

InChI:

InChI=1/C14H9NO4/c1-7-9(14(17)18)6-10-12(16)8-4-2-3-5-11(8)19-13(10)15-7/h2-6H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.429 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -3.34255	SlogP: 2.42492	Reactive groups: 0

Topological Properties
Globularity: 0.0088523	Sterimol/B1: 2.25042	Sterimol/B2: 2.46367	Sterimol/B3: 2.46744
Sterimol/B4: 6.23578	Sterimol/L: 13.7408

Surface and Volume Properties
Accessible surface: 439.904	Positive charged surface: 250.759	Negative charged surface: 189.145	Volume: 220.375
Hydrophobic surface: 291.508	Hydrophilic surface: 148.396

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

MMs02097146
KEYORGANICS-ZINC01387334