MMsINC Database Search


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MMsINC code: MMs02216688

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

Oc1c(cc(cc1O)C(C)C)C(C)C

InChI:

InChI=1/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0528 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.35625	SlogP: 3.3446	Reactive groups: 0

Topological Properties
Globularity: 0.180457	Sterimol/B1: 2.45113	Sterimol/B2: 2.70872	Sterimol/B3: 4.86313
Sterimol/B4: 6.17689	Sterimol/L: 10.8649

Surface and Volume Properties
Accessible surface: 429.196	Positive charged surface: 298.099	Negative charged surface: 131.097	Volume: 211.625
Hydrophobic surface: 259.993	Hydrophilic surface: 169.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.