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MMsINC code: MMs00484358

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c(ccc1)cccc2)C(O)=O

InChI:

InChI=1/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-7-2-1-3-8-15)13-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,19H,13-14H2,(H,22,25)(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3802 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.31092	SlogP: 4.02827	Reactive groups: 0

Topological Properties
Globularity: 0.0964967	Sterimol/B1: 3.95408	Sterimol/B2: 4.03331	Sterimol/B3: 4.12871
Sterimol/B4: 7.67254	Sterimol/L: 16.452

Surface and Volume Properties
Accessible surface: 623.868	Positive charged surface: 338.266	Negative charged surface: 276.794	Volume: 335.75
Hydrophobic surface: 489.827	Hydrophilic surface: 134.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00484359
BACHEM-ZINC02567687