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MMsINC code: MMs02598948

Type: Ionized
Formula: C₁₈H₁₂N₂O₅-2

SMILES:

O(C)c1c2ncc(C(=O)[O-])c(Nc3cc(ccc3)C(=O)[O-])c2ccc1

InChI:

InChI=1/C18H14N2O5/c1-25-14-7-3-6-12-15(13(18(23)24)9-19-16(12)14)20-11-5-2-4-10(8-11)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3055 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -4.10382	SlogP: 0.714	Reactive groups: 0

Topological Properties
Globularity: 0.0601944	Sterimol/B1: 3.26593	Sterimol/B2: 3.63769	Sterimol/B3: 3.75416
Sterimol/B4: 8.02359	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 544.779	Positive charged surface: 299.295	Negative charged surface: 242.528	Volume: 296.5
Hydrophobic surface: 347.601	Hydrophilic surface: 197.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02598947
OTAVA-ZINC05510866