MMsINC Database Search


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MMsINC code: MMs02255495

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

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

InChI:

InChI=1/C13H18O/c1-10-5-7-12(8-6-10)13(3,4)9-11(2)14/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3846 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.1449	SlogP: 3.25172	Reactive groups: 1

Topological Properties
Globularity: 0.0846547	Sterimol/B1: 3.16862	Sterimol/B2: 3.62176	Sterimol/B3: 3.62691
Sterimol/B4: 4.57566	Sterimol/L: 13.3823

Surface and Volume Properties
Accessible surface: 421.777	Positive charged surface: 262.097	Negative charged surface: 159.68	Volume: 214.625
Hydrophobic surface: 367.554	Hydrophilic surface: 54.223

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

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Ions/Tautomers related molecules: no related molecules available.