MMsINC Database Search


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MMsINC code: MMs02904358

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1cc(ccc1C)C(C)(C)C

InChI:

InChI=1/C11H16O/c1-8-5-6-9(7-10(8)12)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)=47.6954 kcal/mol

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

Topological Properties
Globularity: 0.122745	Sterimol/B1: 3.49857	Sterimol/B2: 3.56906	Sterimol/B3: 3.66833
Sterimol/B4: 4.2469	Sterimol/L: 10.9099

Surface and Volume Properties
Accessible surface: 380.193	Positive charged surface: 248.431	Negative charged surface: 131.762	Volume: 185
Hydrophobic surface: 285.334	Hydrophilic surface: 94.859

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.