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CHEMBLOCK-ZINC03623673

MMsINC code: MMs00538546

Type: Ionized
Formula: C₁₉H₁₉N₂O₆-

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]

InChI:

InChI=1/C19H20N2O6/c1-2-10-27-16-8-6-13(7-9-16)17(12-18(22)23)20-19(24)14-4-3-5-15(11-14)21(25)26/h3-9,11,17H,2,10,12H2,1H3,(H,20,24)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7554 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: 0.080124	Sterimol/B1: 3.44145	Sterimol/B2: 3.91527	Sterimol/B3: 4.73537
Sterimol/B4: 8.38804	Sterimol/L: 18.3648

Surface and Volume Properties
Accessible surface: 649.249	Positive charged surface: 334.081	Negative charged surface: 315.168	Volume: 341
Hydrophobic surface: 418.916	Hydrophilic surface: 230.333

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:

MMs00538545
CHEMBLOCK-ZINC03623673