MMsINC Database Search


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MMsINC code: MMs02332805

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

Oc1cc(ccc1)C(=O)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0968 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.08752	SlogP: 1.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0158408	Sterimol/B1: 2.39359	Sterimol/B2: 2.41146	Sterimol/B3: 2.55283
Sterimol/B4: 5.39771	Sterimol/L: 13.5506

Surface and Volume Properties
Accessible surface: 395.263	Positive charged surface: 228.602	Negative charged surface: 166.661	Volume: 178.125
Hydrophobic surface: 213.879	Hydrophilic surface: 181.384

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02332806
NCID-ZINC01703852