MMsINC Database Search


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MMsINC code: MMs00191200

Type: Ionized
Formula: C₂₀H₁₅N₂O₅-

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1CCC(=O)[O-]

InChI:

InChI=1/C20H16N2O5/c1-22-14-5-3-2-4-13(14)21-20(22)18-15(8-9-17(24)25)27-16-10-11(23)6-7-12(16)19(18)26/h2-7,10,23H,8-9H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4286 kcal/mol

Physical Properties
Molecular Weight: 363.349 g/mol	logS: -4.36179	SlogP: 2.1546	Reactive groups: 1

Topological Properties
Globularity: 0.108356	Sterimol/B1: 2.20041	Sterimol/B2: 3.68206	Sterimol/B3: 6.33352
Sterimol/B4: 7.42788	Sterimol/L: 16.4832

Surface and Volume Properties
Accessible surface: 583.36	Positive charged surface: 315.453	Negative charged surface: 267.908	Volume: 326.625
Hydrophobic surface: 394.144	Hydrophilic surface: 189.216

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:

MMs00191199
ASINEX-ZINC00848463