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MMsINC code: MMs01877606

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C=O

InChI:

InChI=1/C10H10O4/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6084 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.76442	SlogP: 1.351	Reactive groups: 1

Topological Properties
Globularity: 0.0637416	Sterimol/B1: 2.30615	Sterimol/B2: 2.65531	Sterimol/B3: 3.86679
Sterimol/B4: 4.98446	Sterimol/L: 13.3883

Surface and Volume Properties
Accessible surface: 386.757	Positive charged surface: 224.066	Negative charged surface: 162.691	Volume: 178.375
Hydrophobic surface: 205.036	Hydrophilic surface: 181.721

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

MMs01877607
IBS-ZINC04045206