MMsINC Database Search


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MMsINC code: MMs02657171

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C(=O)Cc1ccccc1C(O)=O)C

InChI:

InChI=1/C10H10O4/c1-14-9(11)6-7-4-2-3-5-8(7)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)=44.6256 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.79748	SlogP: 1.10027	Reactive groups: 1

Topological Properties
Globularity: 0.109926	Sterimol/B1: 2.1698	Sterimol/B2: 3.83853	Sterimol/B3: 4.0067
Sterimol/B4: 5.52681	Sterimol/L: 12.1585

Surface and Volume Properties
Accessible surface: 384.73	Positive charged surface: 255.704	Negative charged surface: 129.025	Volume: 179.75
Hydrophobic surface: 275.905	Hydrophilic surface: 108.825

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

MMs02657172
PUBCHEM-ZINC00333777