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MMsINC code: MMs03068375

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H21NO5/c1-4-26-18-9-12(5-8-17(18)25-3)20-15(11-19(22)23)14-10-13(24-2)6-7-16(14)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9392 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.57918	SlogP: 3.87787	Reactive groups: 0

Topological Properties
Globularity: 0.0397922	Sterimol/B1: 2.46968	Sterimol/B2: 2.81645	Sterimol/B3: 3.74124
Sterimol/B4: 10.3845	Sterimol/L: 17.8615

Surface and Volume Properties
Accessible surface: 624.151	Positive charged surface: 443.702	Negative charged surface: 177.262	Volume: 336.875
Hydrophobic surface: 473.705	Hydrophilic surface: 150.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03068376
PUBCHEM-ZINC03746322