MMsINC Database Search


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MMsINC code: MMs03383902

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1cccc(C)c1C(C)(C)C

InChI:

InChI=1/C11H16O/c1-8-6-5-7-9(12)10(8)11(2,3)4/h5-7,12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.824 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.20298	SlogP: 2.99812	Reactive groups: 0

Topological Properties
Globularity: 0.215923	Sterimol/B1: 2.19523	Sterimol/B2: 3.49069	Sterimol/B3: 3.63293
Sterimol/B4: 6.65339	Sterimol/L: 9.95985

Surface and Volume Properties
Accessible surface: 359.374	Positive charged surface: 227.384	Negative charged surface: 131.99	Volume: 180.5
Hydrophobic surface: 280.64	Hydrophilic surface: 78.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.