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CHEMBLOCK-ZINC03624787

MMsINC code: MMs00538792

Type: Ionized
Formula: C₂₀H₂₂NO₆-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1)c1ccccc1OC

InChI:

InChI=1/C20H23NO6/c1-3-26-15-10-8-14(9-11-15)16(12-20(23)24)21-19(22)13-27-18-7-5-4-6-17(18)25-2/h4-11,16H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3966 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.397 g/mol	logS: -3.94191	SlogP: 1.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0451901	Sterimol/B1: 3.14993	Sterimol/B2: 3.75878	Sterimol/B3: 4.2026
Sterimol/B4: 8.37656	Sterimol/L: 19.7093

Surface and Volume Properties
Accessible surface: 688.832	Positive charged surface: 437.082	Negative charged surface: 251.75	Volume: 354.375
Hydrophobic surface: 518.884	Hydrophilic surface: 169.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00538791
CHEMBLOCK-ZINC03624787