MMsINC Database Search


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MMsINC code: MMs00340697

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C)c1cc2c(N(CC=C)C(=O)C(C(=O)NC(CC)C)=C2O)cc1OC

InChI:

InChI=1/C19H24N2O5/c1-6-8-21-13-10-15(26-5)14(25-4)9-12(13)17(22)16(19(21)24)18(23)20-11(3)7-2/h6,9-11,22H,1,7-8H2,2-5H3,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1253 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.41862	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0501227	Sterimol/B1: 3.05117	Sterimol/B2: 3.87057	Sterimol/B3: 4.76628
Sterimol/B4: 8.77578	Sterimol/L: 16.425

Surface and Volume Properties
Accessible surface: 628.021	Positive charged surface: 452.451	Negative charged surface: 175.57	Volume: 346.625
Hydrophobic surface: 435.021	Hydrophilic surface: 193

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.