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MMsINC code: MMs02823637

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(Cc1ccccc1)CC(NC(=O)CCc1ccccc1)C(O)=O

InChI:

InChI=1/C19H21NO4/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9947 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.38078	SlogP: 2.67177	Reactive groups: 0

Topological Properties
Globularity: 0.0791685	Sterimol/B1: 3.57718	Sterimol/B2: 3.77667	Sterimol/B3: 3.78748
Sterimol/B4: 7.37799	Sterimol/L: 17.185

Surface and Volume Properties
Accessible surface: 639.132	Positive charged surface: 385.728	Negative charged surface: 253.404	Volume: 324.5
Hydrophobic surface: 512.934	Hydrophilic surface: 126.198

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02823638
PUBCHEM-ZINC01845202