MMsINC Database Search


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MMsINC code: MMs01720131

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C17H20O5/c1-17(2,3)15(18)10-22-16(19)7-11-9-21-14-8-12(20-4)5-6-13(11)14/h5-6,8-9H,7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3311 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.26781	SlogP: 3.14227	Reactive groups: 1

Topological Properties
Globularity: 0.0486365	Sterimol/B1: 2.67583	Sterimol/B2: 3.98251	Sterimol/B3: 4.35576
Sterimol/B4: 6.02454	Sterimol/L: 17.4933

Surface and Volume Properties
Accessible surface: 574.273	Positive charged surface: 373.481	Negative charged surface: 197.367	Volume: 296.875
Hydrophobic surface: 435.558	Hydrophilic surface: 138.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.