MMsINC Database Search


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MMsINC code: MMs02342843

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O=C1CC(C)C2(CC(CCC2=C1)=C(C)C)C(OC)=O

InChI:

InChI=1/C16H22O3/c1-10(2)12-5-6-13-8-14(17)7-11(3)16(13,9-12)15(18)19-4/h8,11H,5-7,9H2,1-4H3/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8587 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -3.12583	SlogP: 3.2014	Reactive groups: 1

Topological Properties
Globularity: 0.352222	Sterimol/B1: 2.39026	Sterimol/B2: 2.8039	Sterimol/B3: 6.23428
Sterimol/B4: 6.42722	Sterimol/L: 11.8898

Surface and Volume Properties
Accessible surface: 469.311	Positive charged surface: 323.861	Negative charged surface: 145.451	Volume: 267.25
Hydrophobic surface: 391.86	Hydrophilic surface: 77.451

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.