MMsINC Database Search


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MMsINC code: MMs01465274

Type: Neutral
Formula: C₂₁H₁₆N₂O₅

SMILES:

O=C1N(C(C(OCC(=O)c2c3c([nH]c2)cccc3)=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H16N2O5/c1-12(23-19(25)14-7-2-3-8-15(14)20(23)26)21(27)28-11-18(24)16-10-22-17-9-5-4-6-13(16)17/h2-10,12,22H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3736 kcal/mol

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -5.05926	SlogP: 2.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0306164	Sterimol/B1: 2.23609	Sterimol/B2: 2.41952	Sterimol/B3: 4.95807
Sterimol/B4: 6.84967	Sterimol/L: 20.6241

Surface and Volume Properties
Accessible surface: 626.034	Positive charged surface: 332.986	Negative charged surface: 287.348	Volume: 339.5
Hydrophobic surface: 437.875	Hydrophilic surface: 188.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.