MMsINC Database Search


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MMsINC code: MMs03506294

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC(CCC1C(CC=CC1=C)(C)C)C

InChI:

InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11-12,14H,1,7-9H2,2-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6065 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.40364	SlogP: 3.3059	Reactive groups: 0

Topological Properties
Globularity: 0.228697	Sterimol/B1: 3.14971	Sterimol/B2: 4.04691	Sterimol/B3: 4.57572
Sterimol/B4: 5.04572	Sterimol/L: 12.2223

Surface and Volume Properties
Accessible surface: 428.927	Positive charged surface: 304.075	Negative charged surface: 124.852	Volume: 226.125
Hydrophobic surface: 293.568	Hydrophilic surface: 135.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.