MMsINC Database Search


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MMsINC code: MMs02231967

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C)c1cc(C=O)c(cc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3609 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.49786	SlogP: 1.3288	Reactive groups: 1

Topological Properties
Globularity: 0.0269429	Sterimol/B1: 2.37351	Sterimol/B2: 2.38117	Sterimol/B3: 2.49286
Sterimol/B4: 7.20803	Sterimol/L: 9.53986

Surface and Volume Properties
Accessible surface: 387.051	Positive charged surface: 284.467	Negative charged surface: 102.584	Volume: 176.5
Hydrophobic surface: 249.172	Hydrophilic surface: 137.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.