MMsINC Database Search


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MMsINC code: MMs01457670

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H18N2O5/c1-12(22)14-6-8-16(9-7-14)21-18(24)11-26-19(25)15-4-3-5-17(10-15)20-13(2)23/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.553 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.28476	SlogP: 2.6431	Reactive groups: 0

Topological Properties
Globularity: 0.0121059	Sterimol/B1: 2.35779	Sterimol/B2: 3.27352	Sterimol/B3: 4.20484
Sterimol/B4: 4.7533	Sterimol/L: 21.9213

Surface and Volume Properties
Accessible surface: 633.39	Positive charged surface: 369.764	Negative charged surface: 263.626	Volume: 329.875
Hydrophobic surface: 458.346	Hydrophilic surface: 175.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.