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MMsINC code: MMs00834984

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

OC(=O)c1ccccc1Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.383 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.944	SlogP: 2.8266	Reactive groups: 0

Topological Properties
Globularity: 0.0900119	Sterimol/B1: 2.63969	Sterimol/B2: 3.4066	Sterimol/B3: 3.43205
Sterimol/B4: 6.06767	Sterimol/L: 12.2197

Surface and Volume Properties
Accessible surface: 453.256	Positive charged surface: 260.355	Negative charged surface: 192.901	Volume: 230.375
Hydrophobic surface: 280.544	Hydrophilic surface: 172.712

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00834985
CHEMDIV-ZINC00154566