MMsINC Database Search


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MMsINC code: MMs01210899

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N(c2c1cccc2)C(C(=O)[O-])C

InChI:

InChI=1/C19H16N2O5/c1-11(18(24)25)20-16-6-4-3-5-15(16)17(23)21(19(20)26)14-9-7-13(8-10-14)12(2)22/h3-11H,1-2H3,(H,24,25)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2501 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.44555	SlogP: 1.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0559238	Sterimol/B1: 2.3643	Sterimol/B2: 2.99682	Sterimol/B3: 5.28673
Sterimol/B4: 8.40313	Sterimol/L: 16.4268

Surface and Volume Properties
Accessible surface: 571.25	Positive charged surface: 290.405	Negative charged surface: 280.844	Volume: 317.625
Hydrophobic surface: 392.234	Hydrophilic surface: 179.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01210898
COMGENEX-ZINC06801536