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CHEMBLOCK-ZINC04594607

MMsINC code: MMs00560676

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(CC)c1ccc(cc1OC)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CC(O)=O

InChI:

InChI=1/C20H22N2O7/c1-4-29-17-9-8-13(10-18(17)28-3)15(11-19(23)24)21-20(25)14-6-5-7-16(12(14)2)22(26)27/h5-10,15H,4,11H2,1-3H3,(H,21,25)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.993 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.55534	SlogP: 3.35182	Reactive groups: 0

Topological Properties
Globularity: 0.0872267	Sterimol/B1: 2.47039	Sterimol/B2: 3.91585	Sterimol/B3: 5.08118
Sterimol/B4: 8.53059	Sterimol/L: 18.5748

Surface and Volume Properties
Accessible surface: 663.278	Positive charged surface: 411.563	Negative charged surface: 251.715	Volume: 362.25
Hydrophobic surface: 459.888	Hydrophilic surface: 203.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00560677
CHEMBLOCK-ZINC04594607