MMsINC Database Search


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MMsINC code: MMs02341677

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=CCc1c(cc(cc1C)C)C

InChI:

InChI=1/C11H14O/c1-8-6-9(2)11(4-5-12)10(3)7-8/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9824 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.87422	SlogP: 2.35323	Reactive groups: 1

Topological Properties
Globularity: 0.100144	Sterimol/B1: 2.66489	Sterimol/B2: 2.9327	Sterimol/B3: 4.66208
Sterimol/B4: 4.82951	Sterimol/L: 10.9344

Surface and Volume Properties
Accessible surface: 371.054	Positive charged surface: 229.982	Negative charged surface: 141.071	Volume: 179.25
Hydrophobic surface: 315.424	Hydrophilic surface: 55.63

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.