MMsINC Database Search


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MMsINC code: MMs00003023

Type: Neutral
Formula: C₈H₈O₄

SMILES:

o1c(ccc1C=O)COC(=O)C

InChI:

InChI=1/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8658 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -1.68457	SlogP: 1.4216	Reactive groups: 1

Topological Properties
Globularity: 0.0842877	Sterimol/B1: 2.13168	Sterimol/B2: 3.45734	Sterimol/B3: 4.07217
Sterimol/B4: 4.39016	Sterimol/L: 12.4987

Surface and Volume Properties
Accessible surface: 373.095	Positive charged surface: 217.912	Negative charged surface: 155.183	Volume: 152.875
Hydrophobic surface: 238.206	Hydrophilic surface: 134.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.