MMsINC Database Search


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MMsINC code: MMs00087157

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

OC(=O)c1cc(nc2c1cccc2)C(O)=O

InChI:

InChI=1/C11H7NO4/c13-10(14)7-5-9(11(15)16)12-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4647 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.06514	SlogP: 1.6312	Reactive groups: 0

Topological Properties
Globularity: 0.000241609	Sterimol/B1: 2.10427	Sterimol/B2: 2.11567	Sterimol/B3: 4.12476
Sterimol/B4: 6.44504	Sterimol/L: 11.5408

Surface and Volume Properties
Accessible surface: 389.22	Positive charged surface: 203.373	Negative charged surface: 180.312	Volume: 185.125
Hydrophobic surface: 177.315	Hydrophilic surface: 211.905

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00087158
ASINEX-ZINC00183782