MMsINC Database Search


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MMsINC code: MMs00021533

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(CCC)(C)c1ccccc1

InChI:

InChI=1/C11H16O/c1-3-9-11(2,12)10-7-5-4-6-8-10/h4-8,12H,3,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0139 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.52731	SlogP: 3.0057	Reactive groups: 0

Topological Properties
Globularity: 0.128228	Sterimol/B1: 2.84703	Sterimol/B2: 3.18649	Sterimol/B3: 3.99446
Sterimol/B4: 4.60963	Sterimol/L: 12.3834

Surface and Volume Properties
Accessible surface: 380.599	Positive charged surface: 247.137	Negative charged surface: 133.463	Volume: 184.625
Hydrophobic surface: 307.443	Hydrophilic surface: 73.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.