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CHEMBLOCK-ZINC03001587

MMsINC code: MMs00534899

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C20H20N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-12,18H,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/b17-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.36797	SlogP: 0.64097	Reactive groups: 0

Topological Properties
Globularity: 0.176073	Sterimol/B1: 2.27595	Sterimol/B2: 3.73334	Sterimol/B3: 6.85689
Sterimol/B4: 7.5949	Sterimol/L: 15.1264

Surface and Volume Properties
Accessible surface: 613.754	Positive charged surface: 340.328	Negative charged surface: 273.426	Volume: 339.5
Hydrophobic surface: 488.99	Hydrophilic surface: 124.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00534897
CHEMBLOCK-ZINC03001587