MMsINC Database Search


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MMsINC code: MMs02891931

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C(=O)c1[nH]c(C(=O)c2[nH]c(C(OCC)=O)c(C)c2C)c(C)c1C)CC

InChI:

InChI=1/C19H24N2O5/c1-7-25-18(23)15-11(5)9(3)13(20-15)17(22)14-10(4)12(6)16(21-14)19(24)26-8-2/h20-21H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2692 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.01557	SlogP: 3.16088	Reactive groups: 0

Topological Properties
Globularity: 0.0374788	Sterimol/B1: 2.41521	Sterimol/B2: 2.54554	Sterimol/B3: 3.69392
Sterimol/B4: 10.553	Sterimol/L: 13.8666

Surface and Volume Properties
Accessible surface: 618.836	Positive charged surface: 405.555	Negative charged surface: 213.28	Volume: 349.375
Hydrophobic surface: 460.606	Hydrophilic surface: 158.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.