MMsINC Database Search


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MMsINC code: MMs00868500

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCCCC)c2C

InChI:

InChI=1/C17H20O3/c1-3-4-10-19-15-9-8-13-12-6-5-7-14(12)17(18)20-16(13)11(15)2/h8-9H,3-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6075 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.78658	SlogP: 4.03042	Reactive groups: 0

Topological Properties
Globularity: 0.0184898	Sterimol/B1: 2.6314	Sterimol/B2: 2.84985	Sterimol/B3: 3.51504
Sterimol/B4: 5.47046	Sterimol/L: 16.7945

Surface and Volume Properties
Accessible surface: 528.306	Positive charged surface: 371.331	Negative charged surface: 156.975	Volume: 275.875
Hydrophobic surface: 451.23	Hydrophilic surface: 77.076

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.