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MMsINC code: MMs02181600

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2c(OC1)cc1CC(c1c2)C(O)=O

InChI:

InChI=1/C10H8O4/c11-10(12)7-1-5-2-8-9(3-6(5)7)14-4-13-8/h2-3,7H,1,4H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7657 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -1.42928	SlogP: 1.13957	Reactive groups: 0

Topological Properties
Globularity: 0.0720944	Sterimol/B1: 2.49724	Sterimol/B2: 2.68436	Sterimol/B3: 3.29509
Sterimol/B4: 5.09522	Sterimol/L: 12.3457

Surface and Volume Properties
Accessible surface: 367.939	Positive charged surface: 191.003	Negative charged surface: 119.524	Volume: 166.625
Hydrophobic surface: 219.53	Hydrophilic surface: 148.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02181601
MDPI-ZINC03848150