MMsINC Database Search


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MMsINC code: MMs01727791

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccc(cc1)\C=C\C(OC)=O

InChI:

InChI=1/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4284 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.91048	SlogP: 1.5784	Reactive groups: 0

Topological Properties
Globularity: 0.00828219	Sterimol/B1: 2.3577	Sterimol/B2: 2.39198	Sterimol/B3: 3.50965
Sterimol/B4: 4.23646	Sterimol/L: 13.9714

Surface and Volume Properties
Accessible surface: 390.678	Positive charged surface: 241.264	Negative charged surface: 149.414	Volume: 172.875
Hydrophobic surface: 292.004	Hydrophilic surface: 98.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.