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CHEMDIV-ZINC06786319

MMsINC code: MMs01023696

Type: Ionized
Formula: C₂₄H₁₉N₂O₄-

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C24H20N2O4/c1-30-24(29)22-20(18-9-5-6-10-19(18)26-22)21(15-7-3-2-4-8-15)25-17-13-11-16(12-14-17)23(27)28/h2-14,21,25-26H,1H3,(H,27,28)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.426 g/mol	logS: -5.77154	SlogP: 3.615	Reactive groups: 0

Topological Properties
Globularity: 0.29352	Sterimol/B1: 2.10317	Sterimol/B2: 2.3353	Sterimol/B3: 8.36019
Sterimol/B4: 10.0275	Sterimol/L: 15.9381

Surface and Volume Properties
Accessible surface: 653.55	Positive charged surface: 363.275	Negative charged surface: 287.294	Volume: 382.25
Hydrophobic surface: 505.951	Hydrophilic surface: 147.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01023695
CHEMDIV-ZINC06786319