MMsINC Database Search


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MMsINC code: MMs02176860

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC1c2c(CCC1)c(ccc2C)C

InChI:

InChI=1/C12H16O/c1-8-6-7-9(2)12-10(8)4-3-5-11(12)13/h6-7,11,13H,3-5H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1713 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.0046	SlogP: 2.76861	Reactive groups: 0

Topological Properties
Globularity: 0.0923808	Sterimol/B1: 2.74742	Sterimol/B2: 3.132	Sterimol/B3: 4.87144
Sterimol/B4: 5.24494	Sterimol/L: 10.2426

Surface and Volume Properties
Accessible surface: 374.657	Positive charged surface: 259.716	Negative charged surface: 114.942	Volume: 189.625
Hydrophobic surface: 340.821	Hydrophilic surface: 33.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.