MMsINC Database Search


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MMsINC code: MMs00009650

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(CCCC)c1ccccc1

InChI:

InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9361 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.92936	SlogP: 3.0595	Reactive groups: 0

Topological Properties
Globularity: 0.0228532	Sterimol/B1: 2.37536	Sterimol/B2: 2.37597	Sterimol/B3: 3.75158
Sterimol/B4: 4.02452	Sterimol/L: 13.7916

Surface and Volume Properties
Accessible surface: 392.943	Positive charged surface: 251.133	Negative charged surface: 141.81	Volume: 179.625
Hydrophobic surface: 338.623	Hydrophilic surface: 54.32

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.