MMsINC Database Search


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MMsINC code: MMs00004643

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1c(cc(cc1C)C=O)C

InChI:

InChI=1/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2315 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.34998	SlogP: 1.82154	Reactive groups: 1

Topological Properties
Globularity: 0.048442	Sterimol/B1: 2.50557	Sterimol/B2: 2.51947	Sterimol/B3: 3.81196
Sterimol/B4: 5.61126	Sterimol/L: 9.77494

Surface and Volume Properties
Accessible surface: 341.063	Positive charged surface: 215.675	Negative charged surface: 125.388	Volume: 153
Hydrophobic surface: 243.263	Hydrophilic surface: 97.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.