MMsINC Database Search


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MMsINC code: MMs01072370

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

o1c(ccc1COc1ccccc1)C(O)=O

InChI:

InChI=1/C12H10O4/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2175 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.07705	SlogP: 2.8232	Reactive groups: 0

Topological Properties
Globularity: 0.0777242	Sterimol/B1: 2.98629	Sterimol/B2: 3.21725	Sterimol/B3: 3.40485
Sterimol/B4: 3.87346	Sterimol/L: 14.9514

Surface and Volume Properties
Accessible surface: 444.506	Positive charged surface: 237.273	Negative charged surface: 207.233	Volume: 200.875
Hydrophobic surface: 316.605	Hydrophilic surface: 127.901

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

MMs01072371
CHEMSTAR-ZINC00043875