MMsINC Database Search


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MMsINC code: MMs02370841

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O1C2=C(C3C(CCC(=C3)C)C1(C)C)C(=O)CCC2

InChI:

InChI=1/C16H22O2/c1-10-7-8-12-11(9-10)15-13(17)5-4-6-14(15)18-16(12,2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0533 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.65643	SlogP: 3.7748	Reactive groups: 1

Topological Properties
Globularity: 0.155682	Sterimol/B1: 2.26701	Sterimol/B2: 3.17396	Sterimol/B3: 3.74242
Sterimol/B4: 8.57203	Sterimol/L: 11.81

Surface and Volume Properties
Accessible surface: 460.841	Positive charged surface: 324.806	Negative charged surface: 136.036	Volume: 255.125
Hydrophobic surface: 380.252	Hydrophilic surface: 80.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.