MMsINC Database Search


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MMsINC code: MMs01580201

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ncccc3)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C22H18N2O5/c1-13(28-22(26)16-8-5-6-10-23-16)21(25)24-17-12-19-15(11-20(17)27-2)14-7-3-4-9-18(14)29-19/h3-13H,1-2H3,(H,24,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.799 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.32742	SlogP: 4.1736	Reactive groups: 0

Topological Properties
Globularity: 0.0437222	Sterimol/B1: 2.18669	Sterimol/B2: 4.60323	Sterimol/B3: 5.677
Sterimol/B4: 7.24607	Sterimol/L: 20.0485

Surface and Volume Properties
Accessible surface: 672.112	Positive charged surface: 420.43	Negative charged surface: 239.776	Volume: 360.75
Hydrophobic surface: 547.238	Hydrophilic surface: 124.874

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.