MMsINC Database Search


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MMsINC code: MMs02391700

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1CC1COc1c(cc(cc1C)C)C

InChI:

InChI=1/C12H16O2/c1-8-4-9(2)12(10(3)5-8)14-7-11-6-13-11/h4-5,11H,6-7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5889 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.5216	SlogP: 2.38946	Reactive groups: 1

Topological Properties
Globularity: 0.0662916	Sterimol/B1: 2.73543	Sterimol/B2: 3.26328	Sterimol/B3: 4.72214
Sterimol/B4: 4.77904	Sterimol/L: 13.4536

Surface and Volume Properties
Accessible surface: 427.257	Positive charged surface: 257.816	Negative charged surface: 169.441	Volume: 208.75
Hydrophobic surface: 396.988	Hydrophilic surface: 30.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.