MMsINC Database Search


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MMsINC code: MMs02858748

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O1CCC(c2ccccc2)C1=O

InChI:

InChI=1/C10H10O2/c11-10-9(6-7-12-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9817 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.05325	SlogP: 1.7171	Reactive groups: 0

Topological Properties
Globularity: 0.139398	Sterimol/B1: 3.12934	Sterimol/B2: 3.47973	Sterimol/B3: 4.26761
Sterimol/B4: 4.38732	Sterimol/L: 10.9523

Surface and Volume Properties
Accessible surface: 350.636	Positive charged surface: 208.227	Negative charged surface: 142.409	Volume: 161.25
Hydrophobic surface: 288.629	Hydrophilic surface: 62.007

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.