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CHEMBRIDGE-ZINC01119261

MMsINC code: MMs00664080

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O=C(Nc1cc(ccc1NC(=O)c1ccc(cc1)C)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O4/c1-14-3-7-16(8-4-14)21(26)24-19-12-11-18(23(28)29)13-20(19)25-22(27)17-9-5-15(2)6-10-17/h3-13H,1-2H3,(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)=96.9034 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -6.50255	SlogP: 3.17154	Reactive groups: 0

Topological Properties
Globularity: 0.0796649	Sterimol/B1: 3.02603	Sterimol/B2: 4.30307	Sterimol/B3: 4.49853
Sterimol/B4: 11.537	Sterimol/L: 14.6878

Surface and Volume Properties
Accessible surface: 683.14	Positive charged surface: 354.375	Negative charged surface: 328.765	Volume: 369.375
Hydrophobic surface: 527.5	Hydrophilic surface: 155.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00664079
CHEMBRIDGE-ZINC01119261