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PUBCHEM-ZINC05577960

MMsINC code: MMs03312628

Type: Ionized
Formula: C₂₃H₁₇NO₅-2

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccccc1\C=N\c1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C23H19NO5/c1-15-12-18(23(27)28)10-11-20(15)24-13-19-4-2-3-5-21(19)29-14-16-6-8-17(9-7-16)22(25)26/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/p-2/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.31 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -5.74807	SlogP: 2.31802	Reactive groups: 0

Topological Properties
Globularity: 0.119316	Sterimol/B1: 2.26439	Sterimol/B2: 6.15215	Sterimol/B3: 7.35392
Sterimol/B4: 8.01951	Sterimol/L: 15.0107

Surface and Volume Properties
Accessible surface: 647.481	Positive charged surface: 315.986	Negative charged surface: 331.494	Volume: 367.625
Hydrophobic surface: 457.878	Hydrophilic surface: 189.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03312627
PUBCHEM-ZINC05577960