MMsINC Database Search


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MMsINC code: MMs02410143

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C1CCCc2c1cc(C)c(c2)C

InChI:

InChI=1/C12H14O/c1-8-6-10-4-3-5-12(13)11(10)7-9(8)2/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5617 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.21864	SlogP: 2.82241	Reactive groups: 0

Topological Properties
Globularity: 0.0500382	Sterimol/B1: 2.44313	Sterimol/B2: 2.85054	Sterimol/B3: 3.01068
Sterimol/B4: 5.93779	Sterimol/L: 10.8612

Surface and Volume Properties
Accessible surface: 382.449	Positive charged surface: 241.606	Negative charged surface: 140.843	Volume: 187
Hydrophobic surface: 342.86	Hydrophilic surface: 39.589

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.