MMsINC Database Search


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MMsINC code: MMs02263518

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O1c2cc(ccc2OC1)\C=C\OC

InChI:

InChI=1/C10H10O3/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-6H,7H2,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0727 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.60697	SlogP: 2.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0143154	Sterimol/B1: 2.36829	Sterimol/B2: 2.65592	Sterimol/B3: 3.87078
Sterimol/B4: 4.01658	Sterimol/L: 14.1584

Surface and Volume Properties
Accessible surface: 383.441	Positive charged surface: 260.407	Negative charged surface: 123.033	Volume: 172.375
Hydrophobic surface: 317.51	Hydrophilic surface: 65.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.