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MMsINC code: MMs02092894

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O(CC(O)=O)c1c(cccc1OC)C=O

InChI:

InChI=1/C10H10O5/c1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4967 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.48759	SlogP: 0.9711	Reactive groups: 1

Topological Properties
Globularity: 0.0537087	Sterimol/B1: 2.5101	Sterimol/B2: 2.68571	Sterimol/B3: 2.88668
Sterimol/B4: 8.43514	Sterimol/L: 11.6624

Surface and Volume Properties
Accessible surface: 411.96	Positive charged surface: 266.824	Negative charged surface: 145.136	Volume: 187.75
Hydrophobic surface: 239.24	Hydrophilic surface: 172.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02092895
KEYORGANICS-ZINC00168206