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CHEMBRIDGE-ZINC01162803

MMsINC code: MMs00676622

Type: Ionized
Formula: C₂₃H₁₉N₂O₅-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O5/c1-15-9-11-18(12-10-15)30-14-21(26)24-17-6-4-5-16(13-17)22(27)25-20-8-3-2-7-19(20)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1131 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.414 g/mol	logS: -6.10545	SlogP: 2.62832	Reactive groups: 0

Topological Properties
Globularity: 0.0103552	Sterimol/B1: 3.14185	Sterimol/B2: 3.25658	Sterimol/B3: 4.45244
Sterimol/B4: 6.81114	Sterimol/L: 22.2523

Surface and Volume Properties
Accessible surface: 696.506	Positive charged surface: 373.566	Negative charged surface: 322.94	Volume: 378.875
Hydrophobic surface: 535.474	Hydrophilic surface: 161.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00676621
CHEMBRIDGE-ZINC01162803