MMsINC Database Search


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MMsINC code: MMs02878704

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

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

InChI:

InChI=1/C11H14O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4163 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.57461	SlogP: 2.83372	Reactive groups: 0

Topological Properties
Globularity: 0.0691963	Sterimol/B1: 3.07568	Sterimol/B2: 3.15667	Sterimol/B3: 3.37581
Sterimol/B4: 4.42014	Sterimol/L: 12.1572

Surface and Volume Properties
Accessible surface: 383.685	Positive charged surface: 232.435	Negative charged surface: 151.25	Volume: 181.875
Hydrophobic surface: 316.858	Hydrophilic surface: 66.827

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.