MMsINC Database Search


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MMsINC code: MMs00011115

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1cc(C)c(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5244 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.80912	SlogP: 1.90322	Reactive groups: 0

Topological Properties
Globularity: 0.0396586	Sterimol/B1: 2.09979	Sterimol/B2: 2.44269	Sterimol/B3: 2.49133
Sterimol/B4: 6.60972	Sterimol/L: 10.3784

Surface and Volume Properties
Accessible surface: 334.138	Positive charged surface: 197.484	Negative charged surface: 136.654	Volume: 150.375
Hydrophobic surface: 253.79	Hydrophilic surface: 80.348

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.