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MMsINC code: MMs02137727

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O=C1CC(c2c1cccc2)C(O)=O

InChI:

InChI=1/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2713 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -1.62598	SlogP: 1.4412	Reactive groups: 0

Topological Properties
Globularity: 0.0891543	Sterimol/B1: 2.53746	Sterimol/B2: 2.94214	Sterimol/B3: 3.08093
Sterimol/B4: 6.20654	Sterimol/L: 10.6344

Surface and Volume Properties
Accessible surface: 351.619	Positive charged surface: 192.236	Negative charged surface: 159.384	Volume: 160.875
Hydrophobic surface: 216.304	Hydrophilic surface: 135.315

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

MMs02137728
MAYBRIDGE-ZINC00133053