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ENAMINE-ZINC06652316

MMsINC code: MMs01692870

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)=154.764 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: 0.123695	Sterimol/B1: 2.18629	Sterimol/B2: 3.80103	Sterimol/B3: 5.52107
Sterimol/B4: 8.93919	Sterimol/L: 15.8824

Surface and Volume Properties
Accessible surface: 622.874	Positive charged surface: 291.327	Negative charged surface: 331.547	Volume: 343.125
Hydrophobic surface: 444.715	Hydrophilic surface: 178.159

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:

MMs01692869
ENAMINE-ZINC06652316