MMsINC Database Search


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MMsINC code: MMs00743113

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(cc(CC)c(OCCCC)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6281 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -4.87167	SlogP: 3.75017	Reactive groups: 0

Topological Properties
Globularity: 0.0316301	Sterimol/B1: 2.57449	Sterimol/B2: 2.94195	Sterimol/B3: 5.34928
Sterimol/B4: 6.41642	Sterimol/L: 15.8421

Surface and Volume Properties
Accessible surface: 528.069	Positive charged surface: 348.082	Negative charged surface: 179.987	Volume: 267
Hydrophobic surface: 414.39	Hydrophilic surface: 113.679

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.