MMsINC Database Search


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MMsINC code: MMs00453143

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)NC(Cc2ccccc2)C(OC)=O)ccc1OC

InChI:

InChI=1/C19H22N2O5/c1-24-16-10-9-14(12-17(16)25-2)20-19(23)21-15(18(22)26-3)11-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H2,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8596 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.76649	SlogP: 2.60957	Reactive groups: 0

Topological Properties
Globularity: 0.082196	Sterimol/B1: 3.08181	Sterimol/B2: 4.6829	Sterimol/B3: 4.7533
Sterimol/B4: 8.13843	Sterimol/L: 15.2192

Surface and Volume Properties
Accessible surface: 650.973	Positive charged surface: 471.69	Negative charged surface: 179.283	Volume: 342.625
Hydrophobic surface: 558.83	Hydrophilic surface: 92.143

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