MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMBLOCK-ZINC04602078

MMsINC code: MMs00561080

Type: Ionized
Formula: C₁₉H₁₈ClN₂O₆-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C19H19ClN2O6/c1-2-9-28-14-6-3-12(4-7-14)16(11-18(23)24)21-19(25)13-5-8-15(20)17(10-13)22(26)27/h3-8,10,16H,2,9,11H2,1H3,(H,21,25)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.814 g/mol	logS: -5.541	SlogP: 2.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0682681	Sterimol/B1: 3.17457	Sterimol/B2: 3.86057	Sterimol/B3: 4.55765
Sterimol/B4: 8.33397	Sterimol/L: 19.425

Surface and Volume Properties
Accessible surface: 672.496	Positive charged surface: 313.698	Negative charged surface: 358.798	Volume: 356.125
Hydrophobic surface: 445.182	Hydrophilic surface: 227.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00561079
CHEMBLOCK-ZINC04602078