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MMsINC code: MMs03068392

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H21NO6/c1-24-12-5-6-15-13(9-12)14(10-18(22)23)19(21-15)11-7-16(25-2)20(27-4)17(8-11)26-3/h5-9,21H,10H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.565 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.30235	SlogP: 3.49637	Reactive groups: 0

Topological Properties
Globularity: 0.104383	Sterimol/B1: 3.19272	Sterimol/B2: 5.49988	Sterimol/B3: 5.74336
Sterimol/B4: 5.7732	Sterimol/L: 18.2489

Surface and Volume Properties
Accessible surface: 632.6	Positive charged surface: 481.824	Negative charged surface: 146.59	Volume: 345.5
Hydrophobic surface: 494.74	Hydrophilic surface: 137.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03068393
PUBCHEM-ZINC03746343