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MMsINC code: MMs00020814

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O(C(=O)C)c1cc2c(cc(cc2)C(O)=O)cc1

InChI:

InChI=1/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3992 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.58568	SlogP: 2.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0195434	Sterimol/B1: 2.8758	Sterimol/B2: 2.92387	Sterimol/B3: 3.72455
Sterimol/B4: 4.72461	Sterimol/L: 15.1505

Surface and Volume Properties
Accessible surface: 435.577	Positive charged surface: 228.779	Negative charged surface: 197.58	Volume: 209.75
Hydrophobic surface: 297.763	Hydrophilic surface: 137.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00020815
ALFAAESAR-ZINC00361829