MMsINC Database Search


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MMsINC code: MMs02234929

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

Oc1ccc(cc1C=O)COC(=O)C

InChI:

InChI=1/C10H10O4/c1-7(12)14-6-8-2-3-10(13)9(4-8)5-11/h2-5,13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7286 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.41813	SlogP: 1.5342	Reactive groups: 1

Topological Properties
Globularity: 0.0762017	Sterimol/B1: 2.29166	Sterimol/B2: 4.03333	Sterimol/B3: 4.13951
Sterimol/B4: 4.45427	Sterimol/L: 12.7892

Surface and Volume Properties
Accessible surface: 402.532	Positive charged surface: 250.279	Negative charged surface: 152.253	Volume: 179
Hydrophobic surface: 248.758	Hydrophilic surface: 153.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.