MMsINC Database Search


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MMsINC code: MMs02242755

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccc(cc1C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.663 kcal/mol

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

Topological Properties
Globularity: 0.136581	Sterimol/B1: 2.38177	Sterimol/B2: 3.53409	Sterimol/B3: 3.7111
Sterimol/B4: 5.92848	Sterimol/L: 10.6254

Surface and Volume Properties
Accessible surface: 378.694	Positive charged surface: 249.028	Negative charged surface: 129.666	Volume: 184.375
Hydrophobic surface: 283.406	Hydrophilic surface: 95.288

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.