MMsINC Database Search


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MMsINC code: MMs02542806

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1cc(cc(C)c1C=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6508 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.97688	SlogP: 1.82154	Reactive groups: 1

Topological Properties
Globularity: 0.038757	Sterimol/B1: 2.50436	Sterimol/B2: 2.57367	Sterimol/B3: 3.93684
Sterimol/B4: 4.99777	Sterimol/L: 9.85442

Surface and Volume Properties
Accessible surface: 339.646	Positive charged surface: 213.033	Negative charged surface: 126.613	Volume: 152
Hydrophobic surface: 242.934	Hydrophilic surface: 96.712

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.