MMsINC Database Search


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MMsINC code: MMs01598182

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1[nH]c(C)c(C(OC)=O)c1C

InChI:

InChI=1/C19H22N2O6/c1-11-16(18(23)26-4)12(2)21-17(11)19(24)27-10-15(22)20-9-13-5-7-14(25-3)8-6-13/h5-8,21H,9-10H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9686 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -3.20919	SlogP: 2.16634	Reactive groups: 0

Topological Properties
Globularity: 0.0238034	Sterimol/B1: 1.969	Sterimol/B2: 3.20565	Sterimol/B3: 4.19202
Sterimol/B4: 7.24508	Sterimol/L: 23.1179

Surface and Volume Properties
Accessible surface: 691.458	Positive charged surface: 476.517	Negative charged surface: 214.941	Volume: 351.5
Hydrophobic surface: 523.747	Hydrophilic surface: 167.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.