MMsINC Database Search


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MMsINC code: MMs02369700

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(C1CCC1)c1ccc(cc1)C

InChI:

InChI=1/C12H14O/c1-9-5-7-11(8-6-9)12(13)10-3-2-4-10/h5-8,10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2078 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.98779	SlogP: 2.97782	Reactive groups: 0

Topological Properties
Globularity: 0.0564976	Sterimol/B1: 3.25832	Sterimol/B2: 3.279	Sterimol/B3: 3.3328
Sterimol/B4: 4.34083	Sterimol/L: 13.044

Surface and Volume Properties
Accessible surface: 398.039	Positive charged surface: 125.773	Negative charged surface: 112.526	Volume: 190.625
Hydrophobic surface: 374.487	Hydrophilic surface: 23.552

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.