MMsINC Database Search


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MMsINC code: MMs00050176

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C1c2c(CC1C)cccc2

InChI:

InChI=1/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1945 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -1.95735	SlogP: 2.06147	Reactive groups: 0

Topological Properties
Globularity: 0.0779573	Sterimol/B1: 2.45142	Sterimol/B2: 3.57651	Sterimol/B3: 4.03497
Sterimol/B4: 4.04699	Sterimol/L: 10.269

Surface and Volume Properties
Accessible surface: 338.67	Positive charged surface: 201.306	Negative charged surface: 137.364	Volume: 154
Hydrophobic surface: 278.761	Hydrophilic surface: 59.909

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.