MMsINC Database Search


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MMsINC code: MMs00162612

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)C(=O)CC1(O)c2c(N(CC(=O)N)C1=O)cccc2

InChI:

InChI=1/C19H18N2O5/c1-26-13-8-6-12(7-9-13)16(22)10-19(25)14-4-2-3-5-15(14)21(18(19)24)11-17(20)23/h2-9,25H,10-11H2,1H3,(H2,20,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.757 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.71095	SlogP: 1.2992	Reactive groups: 0

Topological Properties
Globularity: 0.0730021	Sterimol/B1: 2.42697	Sterimol/B2: 5.28443	Sterimol/B3: 5.42927
Sterimol/B4: 5.57353	Sterimol/L: 17.315

Surface and Volume Properties
Accessible surface: 589.155	Positive charged surface: 373.154	Negative charged surface: 216.001	Volume: 322.625
Hydrophobic surface: 403.176	Hydrophilic surface: 185.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.