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MMsINC code: MMs00490781

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)C(Oc2ccccc2)C)cc1OC

InChI:

InChI=1/C18H19NO6/c1-11(25-12-7-5-4-6-8-12)17(20)19-14-10-16(24-3)15(23-2)9-13(14)18(21)22/h4-11H,1-3H3,(H,19,20)(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.867 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.82906	SlogP: 2.808	Reactive groups: 0

Topological Properties
Globularity: 0.0608879	Sterimol/B1: 1.9763	Sterimol/B2: 5.65702	Sterimol/B3: 5.94224
Sterimol/B4: 6.06994	Sterimol/L: 18.1536

Surface and Volume Properties
Accessible surface: 599.041	Positive charged surface: 408.633	Negative charged surface: 190.408	Volume: 317.25
Hydrophobic surface: 445.884	Hydrophilic surface: 153.157

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00490782
CHEMBLOCK-ZINC00054503