MMsINC Database Search


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MMsINC code: MMs02421264

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1C2C3(C(CCC2O)CCc2c3c1cc(OC)c2)C=C

InChI:

InChI=1/C17H20O3/c1-3-17-11-5-4-10-8-12(19-2)9-14(15(10)17)20-16(17)13(18)7-6-11/h3,8-9,11,13,16,18H,1,4-7H2,2H3/t11-,13-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.766 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.66702	SlogP: 2.59707	Reactive groups: 0

Topological Properties
Globularity: 0.168581	Sterimol/B1: 3.08367	Sterimol/B2: 3.89069	Sterimol/B3: 5.41802
Sterimol/B4: 5.9476	Sterimol/L: 13.6279

Surface and Volume Properties
Accessible surface: 470.604	Positive charged surface: 345.63	Negative charged surface: 124.974	Volume: 264.5
Hydrophobic surface: 364.807	Hydrophilic surface: 105.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.