MMsINC Database Search


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MMsINC code: MMs01038504

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)COc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H19NO5/c1-13-7-9-14(10-8-13)24-12-18(21)20-11-17(19(22)23-2)25-16-6-4-3-5-15(16)20/h3-10,17H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.802 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.40701	SlogP: 2.34102	Reactive groups: 0

Topological Properties
Globularity: 0.0152315	Sterimol/B1: 2.7914	Sterimol/B2: 3.07835	Sterimol/B3: 6.45762
Sterimol/B4: 6.61812	Sterimol/L: 17.0301

Surface and Volume Properties
Accessible surface: 608.529	Positive charged surface: 389.173	Negative charged surface: 219.356	Volume: 320.375
Hydrophobic surface: 526.835	Hydrophilic surface: 81.694

Pharmacophoric Properties
Hydrogen bond donors: 0	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.