MMsINC Database Search


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MMsINC code: MMs02864579

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

Oc1ccccc1C(OC(CCC=C(C)C)(C=C)C)=O

InChI:

InChI=1/C17H22O3/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11,18H,1,8,12H2,2-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.126 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -4.09572	SlogP: 4.2401	Reactive groups: 0

Topological Properties
Globularity: 0.0886943	Sterimol/B1: 3.05768	Sterimol/B2: 3.16424	Sterimol/B3: 4.27292
Sterimol/B4: 7.49616	Sterimol/L: 15.1585

Surface and Volume Properties
Accessible surface: 534.685	Positive charged surface: 333.025	Negative charged surface: 201.659	Volume: 288.375
Hydrophobic surface: 419.943	Hydrophilic surface: 114.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.