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MMsINC code: MMs00096183

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2cc(ccc2)C)cc1OC

InChI:

InChI=1/C18H19NO6/c1-11-5-4-6-12(7-11)25-10-17(20)19-14-9-16(24-3)15(23-2)8-13(14)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.697 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.97577	SlogP: 2.72792	Reactive groups: 0

Topological Properties
Globularity: 0.0213111	Sterimol/B1: 2.28302	Sterimol/B2: 3.94205	Sterimol/B3: 4.7199
Sterimol/B4: 7.24874	Sterimol/L: 19.0068

Surface and Volume Properties
Accessible surface: 613.16	Positive charged surface: 430.873	Negative charged surface: 182.286	Volume: 318
Hydrophobic surface: 468.726	Hydrophilic surface: 144.434

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

MMs00096184
ASINEX-ZINC00237522