MMsINC Database Search


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MMsINC code: MMs00512161

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=CC(C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H18O/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)4/h5-10H,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9101 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.67381	SlogP: 3.2865	Reactive groups: 1

Topological Properties
Globularity: 0.134788	Sterimol/B1: 2.49217	Sterimol/B2: 3.2537	Sterimol/B3: 4.17611
Sterimol/B4: 5.01218	Sterimol/L: 12.0782

Surface and Volume Properties
Accessible surface: 424.7	Positive charged surface: 268.765	Negative charged surface: 155.935	Volume: 215.125
Hydrophobic surface: 298.412	Hydrophilic surface: 126.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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.