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CHEMBLOCK-ZINC03669112

MMsINC code: MMs00539941

Type: Ionized
Formula: C₂₄H₂₁N₂O₅-

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C24H22N2O5/c1-2-14-31-19-7-5-6-17(15-19)23(28)25-18-12-10-16(11-13-18)22(27)26-21-9-4-3-8-20(21)24(29)30/h3-13,15H,2,14H2,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2195 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.441 g/mol	logS: -6.13407	SlogP: 3.3435	Reactive groups: 0

Topological Properties
Globularity: 0.021833	Sterimol/B1: 2.73234	Sterimol/B2: 3.80193	Sterimol/B3: 4.60854
Sterimol/B4: 5.73707	Sterimol/L: 24.5467

Surface and Volume Properties
Accessible surface: 720.515	Positive charged surface: 403.395	Negative charged surface: 317.12	Volume: 394.25
Hydrophobic surface: 549.043	Hydrophilic surface: 171.472

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

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Parent related molecule:

MMs00539940
CHEMBLOCK-ZINC03669112