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CHEMBLOCK-ZINC04524777

MMsINC code: MMs00555115

Type: Ionized
Formula: C₂₄H₂₁N₂O₅-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2828 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: 0.0201305	Sterimol/B1: 2.54938	Sterimol/B2: 4.26289	Sterimol/B3: 4.99982
Sterimol/B4: 5.41215	Sterimol/L: 24.0222

Surface and Volume Properties
Accessible surface: 724.061	Positive charged surface: 407.039	Negative charged surface: 317.022	Volume: 395.875
Hydrophobic surface: 552.712	Hydrophilic surface: 171.349

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:

MMs00555114
CHEMBLOCK-ZINC04524777