MMsINC Database Search


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MMsINC code: MMs02348687

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C)c1cc(C)c(C)c(c1)C

InChI:

InChI=1/C11H14O/c1-7-5-11(10(4)12)6-8(2)9(7)3/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7205 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.11891	SlogP: 2.81446	Reactive groups: 0

Topological Properties
Globularity: 0.0410386	Sterimol/B1: 2.37851	Sterimol/B2: 2.51203	Sterimol/B3: 2.51217
Sterimol/B4: 6.86769	Sterimol/L: 11.052

Surface and Volume Properties
Accessible surface: 377.121	Positive charged surface: 223.482	Negative charged surface: 153.639	Volume: 182.625
Hydrophobic surface: 334.986	Hydrophilic surface: 42.135

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.