MMsINC Database Search


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

ENAMINE-ZINC06652309

MMsINC code: MMs01692863

Type: Tautomer
Formula: C₁₉H₁₉ClN₂O₅

SMILES:

Clc1ccc(cc1)C(=O)\C=C(/NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)\C

InChI:

InChI=1/C19H19ClN2O5/c1-12(10-18(24)13-2-6-15(20)7-3-13)21-17(11-23)19(25)14-4-8-16(9-5-14)22(26)27/h2-10,17,19,21,23,25H,11H2,1H3/b12-10+/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.593 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.823 g/mol	logS: -4.9228	SlogP: 3.1143	Reactive groups: 1

Topological Properties
Globularity: 0.120434	Sterimol/B1: 2.21255	Sterimol/B2: 3.58506	Sterimol/B3: 5.26955
Sterimol/B4: 9.12332	Sterimol/L: 15.9515

Surface and Volume Properties
Accessible surface: 634.341	Positive charged surface: 293.054	Negative charged surface: 341.286	Volume: 346.625
Hydrophobic surface: 444.244	Hydrophilic surface: 190.097

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01692862
ENAMINE-ZINC06652309