MMsINC Database Search


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MMsINC code: MMs02859373

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(Cc1ccccc1)CC(C)(C)C

InChI:

InChI=1/C13H20O/c1-13(2,3)10-12(14)9-11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2091 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.29201	SlogP: 3.02617	Reactive groups: 0

Topological Properties
Globularity: 0.113956	Sterimol/B1: 2.25798	Sterimol/B2: 2.41827	Sterimol/B3: 4.43234
Sterimol/B4: 4.9484	Sterimol/L: 13.4462

Surface and Volume Properties
Accessible surface: 432.766	Positive charged surface: 279.484	Negative charged surface: 153.282	Volume: 219.75
Hydrophobic surface: 362.643	Hydrophilic surface: 70.123

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.