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MMsINC code: MMs02284144

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C)c1c2c(cc(cc2)C(=O)Nc2cc(C(O)=O)c(O)cc2)ccc1OC

InChI:

InChI=1/C20H17NO6/c1-26-17-8-4-11-9-12(3-6-14(11)18(17)27-2)19(23)21-13-5-7-16(22)15(10-13)20(24)25/h3-10,22H,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.283 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.94096	SlogP: 3.5131	Reactive groups: 0

Topological Properties
Globularity: 0.02918	Sterimol/B1: 2.68279	Sterimol/B2: 3.48964	Sterimol/B3: 3.70367
Sterimol/B4: 6.23053	Sterimol/L: 19.2411

Surface and Volume Properties
Accessible surface: 613.529	Positive charged surface: 400.012	Negative charged surface: 203.549	Volume: 331.5
Hydrophobic surface: 428.391	Hydrophilic surface: 185.138

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02284145
NCID-ZINC01642266