MMsINC Database Search


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MMsINC code: MMs02361806

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8647 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.74337	SlogP: 1.3526	Reactive groups: 1

Topological Properties
Globularity: 0.0118293	Sterimol/B1: 2.37512	Sterimol/B2: 2.37537	Sterimol/B3: 2.96633
Sterimol/B4: 4.73666	Sterimol/L: 14.0184

Surface and Volume Properties
Accessible surface: 396.871	Positive charged surface: 226.717	Negative charged surface: 170.154	Volume: 180.25
Hydrophobic surface: 252.062	Hydrophilic surface: 144.809

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

MMs02361807
NCID-ZINC01749859