MMsINC Database Search


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MMsINC code: MMs01597524

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C21H20N2O4/c1-14-20(15(2)23(22-14)17-7-5-4-6-8-17)21(25)27-13-19(24)16-9-11-18(26-3)12-10-16/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.032 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.69693	SlogP: 3.53744	Reactive groups: 0

Topological Properties
Globularity: 0.0519416	Sterimol/B1: 2.21414	Sterimol/B2: 3.2604	Sterimol/B3: 5.02804
Sterimol/B4: 7.63032	Sterimol/L: 21.3742

Surface and Volume Properties
Accessible surface: 660.39	Positive charged surface: 387.087	Negative charged surface: 273.304	Volume: 350
Hydrophobic surface: 562.878	Hydrophilic surface: 97.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.