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ENAMINE-ZINC07001031

MMsINC code: MMs01718047

Type: Ionized
Formula: C₂₂H₂₁N₂O₆-

SMILES:

o1c2c(nc1/C(=C/c1cc(OC)c(OCC(=O)NCC)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C22H22N2O6/c1-3-23-20(25)13-29-18-9-8-14(11-19(18)28-2)10-15(12-21(26)27)22-24-16-6-4-5-7-17(16)30-22/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.796 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.418 g/mol	logS: -4.84233	SlogP: 2.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0315784	Sterimol/B1: 3.24681	Sterimol/B2: 3.43731	Sterimol/B3: 3.59295
Sterimol/B4: 8.43443	Sterimol/L: 22.317

Surface and Volume Properties
Accessible surface: 728.685	Positive charged surface: 469.967	Negative charged surface: 258.717	Volume: 384
Hydrophobic surface: 528.183	Hydrophilic surface: 200.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01718046
ENAMINE-ZINC07001031