MMsINC Database Search


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MMsINC code: MMs02806994

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O1c2cc(O)ccc2C=CC1C

InChI:

InChI=1/C10H10O2/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-7,11H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8408 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.02874	SlogP: 2.1863	Reactive groups: 0

Topological Properties
Globularity: 0.105819	Sterimol/B1: 2.0655	Sterimol/B2: 2.57201	Sterimol/B3: 3.82408
Sterimol/B4: 5.37639	Sterimol/L: 10.1773

Surface and Volume Properties
Accessible surface: 349.316	Positive charged surface: 220.809	Negative charged surface: 128.507	Volume: 161.5
Hydrophobic surface: 250.598	Hydrophilic surface: 98.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.