MMsINC Database Search


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MMsINC code: MMs00085230

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H19NO6/c1-23-14-8-13(9-15(24-2)16(14)25-3)17(20)19-10-11-4-6-12(7-5-11)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)=90.8153 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.41945	SlogP: 2.607	Reactive groups: 0

Topological Properties
Globularity: 0.0478884	Sterimol/B1: 2.26279	Sterimol/B2: 3.22	Sterimol/B3: 4.01775
Sterimol/B4: 8.1924	Sterimol/L: 17.487

Surface and Volume Properties
Accessible surface: 618.217	Positive charged surface: 443.331	Negative charged surface: 174.886	Volume: 319.75
Hydrophobic surface: 459.262	Hydrophilic surface: 158.955

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

MMs00085231
ASINEX-ZINC00176897