MMsINC Database Search


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MMsINC code: MMs00618293

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(cc(CC)c(OCC)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C16H20O3/c1-5-11-8-13-10(4)12(6-2)16(17)19-15(13)9-14(11)18-7-3/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3433 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.68685	SlogP: 3.75017	Reactive groups: 0

Topological Properties
Globularity: 0.0509255	Sterimol/B1: 2.12569	Sterimol/B2: 2.34292	Sterimol/B3: 3.54931
Sterimol/B4: 7.49645	Sterimol/L: 14.9249

Surface and Volume Properties
Accessible surface: 513.019	Positive charged surface: 336.483	Negative charged surface: 176.536	Volume: 266.5
Hydrophobic surface: 389.142	Hydrophilic surface: 123.877

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

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.