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CHEMBLOCK-ZINC04593216

MMsINC code: MMs00559752

Type: Ionized
Formula: C₁₉H₁₉N₂O₆-

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)c1ccccc1[N+](=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C19H20N2O6/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(22)23)20-19(24)15-5-3-4-6-17(15)21(25)26/h3-10,16H,2,11-12H2,1H3,(H,20,24)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.369 g/mol	logS: -4.80671	SlogP: 2.0902	Reactive groups: 0

Topological Properties
Globularity: 0.0933284	Sterimol/B1: 3.45915	Sterimol/B2: 3.80508	Sterimol/B3: 5.30205
Sterimol/B4: 7.89564	Sterimol/L: 17.7084

Surface and Volume Properties
Accessible surface: 640.444	Positive charged surface: 327.917	Negative charged surface: 312.527	Volume: 340
Hydrophobic surface: 426.744	Hydrophilic surface: 213.7

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

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Parent related molecule:

MMs00559751
CHEMBLOCK-ZINC04593216