MMsINC Database Search


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MMsINC code: MMs02676387

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(Cc1ccccc1)C(=O)CC(O)=O

InChI:

InChI=1/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6598 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.64437	SlogP: 1.4709	Reactive groups: 1

Topological Properties
Globularity: 0.066614	Sterimol/B1: 2.30601	Sterimol/B2: 3.61744	Sterimol/B3: 3.61852
Sterimol/B4: 3.78235	Sterimol/L: 14.3875

Surface and Volume Properties
Accessible surface: 411.503	Positive charged surface: 237.018	Negative charged surface: 174.485	Volume: 178.375
Hydrophobic surface: 269.665	Hydrophilic surface: 141.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02676388
PUBCHEM-ZINC00403125