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OTAVA-ZINC05009315

MMsINC code: MMs02586451

Type: Ionized
Formula: C₂₀H₁₄N₂O₆-2

SMILES:

O(C(=O)c1cnc2c(cccc2C(=O)[O-])c1Nc1cc(ccc1)C(=O)[O-])CC

InChI:

InChI=1/C20H16N2O6/c1-2-28-20(27)15-10-21-16-13(7-4-8-14(16)19(25)26)17(15)22-12-6-3-5-11(9-12)18(23)24/h3-10H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7791 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.34 g/mol	logS: -4.76238	SlogP: 0.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0904013	Sterimol/B1: 3.12069	Sterimol/B2: 3.54018	Sterimol/B3: 4.17215
Sterimol/B4: 10.1755	Sterimol/L: 15.2629

Surface and Volume Properties
Accessible surface: 615.106	Positive charged surface: 319.9	Negative charged surface: 292.785	Volume: 332.25
Hydrophobic surface: 366.853	Hydrophilic surface: 248.253

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:

MMs02586450
OTAVA-ZINC05009315