MMsINC Database Search


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MMsINC code: MMs00432558

Type: Ionized
Formula: C₂₂H₁₂NO₅-

SMILES:

O=C1c2c(cccc2NC(=O)c2ccccc2C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C22H13NO5/c24-19-12-6-1-2-7-13(12)20(25)18-16(19)10-5-11-17(18)23-21(26)14-8-3-4-9-15(14)22(27)28/h1-11H,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8162 kcal/mol

Physical Properties
Molecular Weight: 370.34 g/mol	logS: -6.08484	SlogP: 2.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0469861	Sterimol/B1: 3.35032	Sterimol/B2: 3.86336	Sterimol/B3: 3.88666
Sterimol/B4: 8.5667	Sterimol/L: 15.6681

Surface and Volume Properties
Accessible surface: 589.991	Positive charged surface: 275.61	Negative charged surface: 314.381	Volume: 328.25
Hydrophobic surface: 427.371	Hydrophilic surface: 162.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00432557
ASINEX-ZINC05003093