MMsINC Database Search


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MMsINC code: MMs00049493

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C1CC(c2c1cccc2)C

InChI:

InChI=1/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1894 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.2708	SlogP: 2.3765	Reactive groups: 0

Topological Properties
Globularity: 0.0937921	Sterimol/B1: 2.47904	Sterimol/B2: 2.62348	Sterimol/B3: 3.53928
Sterimol/B4: 6.07621	Sterimol/L: 9.95619

Surface and Volume Properties
Accessible surface: 330.05	Positive charged surface: 196.999	Negative charged surface: 133.051	Volume: 153.875
Hydrophobic surface: 264.058	Hydrophilic surface: 65.992

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.