MMsINC Database Search


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MMsINC code: MMs02172526

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1C2CCC(CC2C(OC(C)c2ccccc2)=O)C1

InChI:

InChI=1/C16H20O3/c1-11(13-5-3-2-4-6-13)19-16(17)14-9-12-7-8-15(14)18-10-12/h2-6,11-12,14-15H,7-10H2,1H3/t11-,12-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3605 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -2.97226	SlogP: 3.2014	Reactive groups: 0

Topological Properties
Globularity: 0.106701	Sterimol/B1: 2.17394	Sterimol/B2: 2.6159	Sterimol/B3: 4.8659
Sterimol/B4: 5.86259	Sterimol/L: 14.8345

Surface and Volume Properties
Accessible surface: 498.589	Positive charged surface: 340.578	Negative charged surface: 158.012	Volume: 262.5
Hydrophobic surface: 442.91	Hydrophilic surface: 55.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.