MMsINC Database Search


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MMsINC code: MMs00008391

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OCc1ccc(cc1)C(C)C

InChI:

InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8988 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.66026	SlogP: 2.5687	Reactive groups: 0

Topological Properties
Globularity: 0.122827	Sterimol/B1: 2.36692	Sterimol/B2: 3.4429	Sterimol/B3: 4.01919
Sterimol/B4: 4.86774	Sterimol/L: 11.7693

Surface and Volume Properties
Accessible surface: 367.301	Positive charged surface: 249.355	Negative charged surface: 117.946	Volume: 168.75
Hydrophobic surface: 263.068	Hydrophilic surface: 104.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.