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CHEMBLOCK-ZINC04551032

MMsINC code: MMs00556397

Type: Ionized
Formula: C₂₄H₁₇N₂O₅-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)Nc2ccccc2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C24H18N2O5/c27-21(25-19-13-7-6-12-18(19)24(30)31)20(14-15-8-2-1-3-9-15)26-22(28)16-10-4-5-11-17(16)23(26)29/h1-13,20H,14H2,(H,25,27)(H,30,31)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1488 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.409 g/mol	logS: -5.99038	SlogP: 1.89607	Reactive groups: 0

Topological Properties
Globularity: 0.109538	Sterimol/B1: 2.14281	Sterimol/B2: 3.90029	Sterimol/B3: 4.36762
Sterimol/B4: 9.53765	Sterimol/L: 16.0822

Surface and Volume Properties
Accessible surface: 653.115	Positive charged surface: 316.998	Negative charged surface: 336.116	Volume: 377.625
Hydrophobic surface: 509.392	Hydrophilic surface: 143.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00556396
CHEMBLOCK-ZINC04551032