MMsINC Database Search


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MMsINC code: MMs03214375

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O1CC1c1ccc(cc1)C=C

InChI:

InChI=1/C10H10O/c1-2-8-3-5-9(6-4-8)10-7-11-10/h2-6,10H,1,7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0752 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.74661	SlogP: 2.4964	Reactive groups: 1

Topological Properties
Globularity: 0.0444926	Sterimol/B1: 2.87778	Sterimol/B2: 2.94985	Sterimol/B3: 2.98483
Sterimol/B4: 4.55624	Sterimol/L: 12.3374

Surface and Volume Properties
Accessible surface: 354.323	Positive charged surface: 185.344	Negative charged surface: 168.978	Volume: 158.125
Hydrophobic surface: 297.085	Hydrophilic surface: 57.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.