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MMsINC code: MMs03752675

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

Oc1ccc(cc1C(O)=O)-c1ccc(cc1)C=O

InChI:

InChI=1/C14H10O4/c15-8-9-1-3-10(4-2-9)11-5-6-13(16)12(7-11)14(17)18/h1-8,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5098 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.42482	SlogP: 2.5699	Reactive groups: 1

Topological Properties
Globularity: 0.00223436	Sterimol/B1: 2.12423	Sterimol/B2: 2.19012	Sterimol/B3: 3.43483
Sterimol/B4: 5.85842	Sterimol/L: 13.9546

Surface and Volume Properties
Accessible surface: 439.356	Positive charged surface: 231.813	Negative charged surface: 196.472	Volume: 221.25
Hydrophobic surface: 245.765	Hydrophilic surface: 193.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03752676
PUBCHEM-ZINC06472128