MMsINC Database Search


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MMsINC code: MMs02365779

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

OC(=O)c1c(cc(cc1C)C)C(O)=O

InChI:

InChI=1/C10H10O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5577 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -2.27152	SlogP: 1.69984	Reactive groups: 0

Topological Properties
Globularity: 0.0554161	Sterimol/B1: 2.66108	Sterimol/B2: 3.07732	Sterimol/B3: 4.86002
Sterimol/B4: 5.66385	Sterimol/L: 10.7174

Surface and Volume Properties
Accessible surface: 378.535	Positive charged surface: 216.176	Negative charged surface: 162.359	Volume: 177
Hydrophobic surface: 218.55	Hydrophilic surface: 159.985

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02365780
NCID-ZINC01758083