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CHEMBLOCK-ZINC03623646

MMsINC code: MMs00538526

Type: Ionized
Formula: C₂₀H₂₁N₂O₆-

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CC(=O)[O-]

InChI:

InChI=1/C20H22N2O6/c1-3-11-28-15-9-7-14(8-10-15)17(12-19(23)24)21-20(25)16-5-4-6-18(13(16)2)22(26)27/h4-10,17H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.396 g/mol	logS: -4.96718	SlogP: 2.39862	Reactive groups: 0

Topological Properties
Globularity: 0.0975941	Sterimol/B1: 3.92211	Sterimol/B2: 4.24885	Sterimol/B3: 4.71068
Sterimol/B4: 8.28976	Sterimol/L: 18.9388

Surface and Volume Properties
Accessible surface: 663.726	Positive charged surface: 348.818	Negative charged surface: 314.908	Volume: 357.5
Hydrophobic surface: 444.184	Hydrophilic surface: 219.542

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:

MMs00538525
CHEMBLOCK-ZINC03623646