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IFLAB-ZINC04568767

MMsINC code: MMs02059359

Type: Ionized
Formula: C₂₁H₂₃N₂O₆+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc2OCOc2cc1)c1cc2OCOc2cc1

InChI:

InChI=1/C21H22N2O6/c24-21(15-2-4-18-20(10-15)29-13-27-18)22-11-16(23-5-7-25-8-6-23)14-1-3-17-19(9-14)28-12-26-17/h1-4,9-10,16H,5-8,11-13H2,(H,22,24)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.423 g/mol	logS: -3.37409	SlogP: 0.6257	Reactive groups: 0

Topological Properties
Globularity: 0.0828058	Sterimol/B1: 2.57434	Sterimol/B2: 3.99223	Sterimol/B3: 5.42132
Sterimol/B4: 6.43419	Sterimol/L: 19.0817

Surface and Volume Properties
Accessible surface: 638.709	Positive charged surface: 476.578	Negative charged surface: 162.131	Volume: 366.5
Hydrophobic surface: 486.435	Hydrophilic surface: 152.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02059358
IFLAB-ZINC04568767