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MMsINC code: MMs03315344

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)Cc1ncccc1

InChI:

InChI=1/C14H11NO4/c16-13(17)11-6-1-2-7-12(11)14(18)19-9-10-5-3-4-8-15-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4175 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.39869	SlogP: 2.4032	Reactive groups: 0

Topological Properties
Globularity: 0.00949685	Sterimol/B1: 2.46123	Sterimol/B2: 2.79838	Sterimol/B3: 3.00491
Sterimol/B4: 6.56626	Sterimol/L: 14.5693

Surface and Volume Properties
Accessible surface: 477.326	Positive charged surface: 280.151	Negative charged surface: 197.175	Volume: 234.125
Hydrophobic surface: 347.543	Hydrophilic surface: 129.783

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

MMs03315345
PUBCHEM-ZINC05589384