MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00009658

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

O(C)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4533 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.45484	SlogP: 2.9927	Reactive groups: 0

Topological Properties
Globularity: 0.10553	Sterimol/B1: 2.37529	Sterimol/B2: 3.67566	Sterimol/B3: 4.10139
Sterimol/B4: 4.87394	Sterimol/L: 12.1173

Surface and Volume Properties
Accessible surface: 383.04	Positive charged surface: 267.819	Negative charged surface: 115.221	Volume: 187.375
Hydrophobic surface: 319.86	Hydrophilic surface: 63.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.