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CHEMDIV-ZINC01322303

MMsINC code: MMs00865411

Type: Ionized
Formula: C₂₄H₂₁N₂O₅-

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C24H22N2O5/c1-15-6-10-17(11-7-15)22(28)25-20-5-3-2-4-19(20)23(29)26-21(24(30)31)14-16-8-12-18(27)13-9-16/h2-13,21,27H,14H2,1H3,(H,25,28)(H,26,29)(H,30,31)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.441 g/mol	logS: -5.69863	SlogP: 2.04389	Reactive groups: 0

Topological Properties
Globularity: 0.235723	Sterimol/B1: 2.40403	Sterimol/B2: 5.5883	Sterimol/B3: 6.38755
Sterimol/B4: 9.69907	Sterimol/L: 15.7089

Surface and Volume Properties
Accessible surface: 701.96	Positive charged surface: 377.506	Negative charged surface: 324.454	Volume: 397.25
Hydrophobic surface: 526.925	Hydrophilic surface: 175.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00865410
CHEMDIV-ZINC01322303