MMsINC Database Search


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MMsINC code: MMs00531934

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2cc(OCC(C)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C17H20O3/c1-11(2)10-19-12-7-8-14-13-5-3-4-6-15(13)17(18)20-16(14)9-12/h7-9,11H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4755 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.82788	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0278913	Sterimol/B1: 2.37598	Sterimol/B2: 3.75145	Sterimol/B3: 4.06848
Sterimol/B4: 4.94367	Sterimol/L: 16.5579

Surface and Volume Properties
Accessible surface: 516.908	Positive charged surface: 352.669	Negative charged surface: 164.24	Volume: 272
Hydrophobic surface: 414.234	Hydrophilic surface: 102.674

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.