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MMsINC code: MMs01916612

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(C)c1cc(C(O)=O)c(NC(OCc2ccc(OC)cc2)=O)cc1OC

InChI:

InChI=1/C18H19NO7/c1-23-12-6-4-11(5-7-12)10-26-18(22)19-14-9-16(25-3)15(24-2)8-13(14)17(20)21/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6511 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -3.55223	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0272093	Sterimol/B1: 3.07714	Sterimol/B2: 3.84224	Sterimol/B3: 4.85236
Sterimol/B4: 7.03667	Sterimol/L: 20.3155

Surface and Volume Properties
Accessible surface: 636.933	Positive charged surface: 468.921	Negative charged surface: 168.012	Volume: 327.75
Hydrophobic surface: 472.684	Hydrophilic surface: 164.249

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

MMs01916613
IBS-ZINC05033518