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MMsINC code: MMs00047506

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

Oc1ccccc1C(CC(O)=O)C(O)=O

InChI:

InChI=1/C10H10O5/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7,11H,5H2,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9558 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -0.80612	SlogP: 1.0351	Reactive groups: 0

Topological Properties
Globularity: 0.189477	Sterimol/B1: 2.40905	Sterimol/B2: 2.81721	Sterimol/B3: 4.32586
Sterimol/B4: 5.51667	Sterimol/L: 12.0459

Surface and Volume Properties
Accessible surface: 388.244	Positive charged surface: 230.343	Negative charged surface: 157.901	Volume: 182.25
Hydrophobic surface: 182.35	Hydrophilic surface: 205.894

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00047507
APOLLO-ZINC00164269