MMsINC Database Search


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MMsINC code: MMs00017257

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

OC1CCc2c(C1)cccc2

InChI:

InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10-11H,5-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3229 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.60301	SlogP: 1.53614	Reactive groups: 0

Topological Properties
Globularity: 0.0748766	Sterimol/B1: 2.80663	Sterimol/B2: 3.05418	Sterimol/B3: 3.67649
Sterimol/B4: 4.41816	Sterimol/L: 10.5804

Surface and Volume Properties
Accessible surface: 340.32	Positive charged surface: 222.147	Negative charged surface: 118.173	Volume: 158.625
Hydrophobic surface: 290.314	Hydrophilic surface: 50.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.