MMsINC Database Search


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MMsINC code: MMs03353218

Type: Neutral
Formula: C₇H₈O₄

SMILES:

o1cccc1C(O)C(OC)=O

InChI:

InChI=1/C7H8O4/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4,6,8H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0742 kcal/mol

Physical Properties
Molecular Weight: 156.137 g/mol	logS: -1.31564	SlogP: 0.5815	Reactive groups: 0

Topological Properties
Globularity: 0.163366	Sterimol/B1: 2.5065	Sterimol/B2: 2.96184	Sterimol/B3: 3.61095
Sterimol/B4: 5.41101	Sterimol/L: 10.2737

Surface and Volume Properties
Accessible surface: 342.2	Positive charged surface: 208.148	Negative charged surface: 134.052	Volume: 140.625
Hydrophobic surface: 249.775	Hydrophilic surface: 92.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.