MMsINC Database Search


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MMsINC code: MMs02861887

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1c2cc(ccc2OC1)C(O)C=C

InChI:

InChI=1/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7247 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.60723	SlogP: 1.7302	Reactive groups: 0

Topological Properties
Globularity: 0.0883224	Sterimol/B1: 2.42722	Sterimol/B2: 3.30438	Sterimol/B3: 4.09526
Sterimol/B4: 4.3804	Sterimol/L: 12.2813

Surface and Volume Properties
Accessible surface: 365.511	Positive charged surface: 222.033	Negative charged surface: 143.478	Volume: 169.625
Hydrophobic surface: 228.38	Hydrophilic surface: 137.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.