MMsINC Database Search


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MMsINC code: MMs02223586

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

Oc1c(C)c(O)ccc1C(=O)C(=O)C

InChI:

InChI=1/C10H10O4/c1-5-8(12)4-3-7(9(5)13)10(14)6(2)11/h3-4,12-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9783 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.46507	SlogP: 1.17792	Reactive groups: 1

Topological Properties
Globularity: 0.0224152	Sterimol/B1: 2.3201	Sterimol/B2: 2.50564	Sterimol/B3: 2.73806
Sterimol/B4: 5.68641	Sterimol/L: 11.9106

Surface and Volume Properties
Accessible surface: 378.668	Positive charged surface: 227.102	Negative charged surface: 151.566	Volume: 176.75
Hydrophobic surface: 238.893	Hydrophilic surface: 139.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.