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CHEMBLOCK-ZINC04491871

MMsINC code: MMs00554049

Type: Ionized
Formula: C₂₂H₁₄NO₄-

SMILES:

O=C1N(C(C(=O)[O-])c2ccccc2)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C22H15NO4/c24-20-15-10-8-12-6-7-13-9-11-16(18(15)17(12)13)21(25)23(20)19(22(26)27)14-4-2-1-3-5-14/h1-5,8-11,19H,6-7H2,(H,26,27)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -6.6826	SlogP: 2.12104	Reactive groups: 0

Topological Properties
Globularity: 0.135199	Sterimol/B1: 2.35998	Sterimol/B2: 4.71373	Sterimol/B3: 5.12936
Sterimol/B4: 7.41374	Sterimol/L: 14.5296

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 288.537	Negative charged surface: 263.67	Volume: 323.125
Hydrophobic surface: 444.366	Hydrophilic surface: 118.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00554048
CHEMBLOCK-ZINC04491871