MMsINC Database Search


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MMsINC code: MMs01470041

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(NC(=O)COc2ccc(NC(=O)C)cc2)ccc1OC

InChI:

InChI=1/C18H20N2O5/c1-12(21)19-13-4-7-15(8-5-13)25-11-18(22)20-14-6-9-16(23-2)17(10-14)24-3/h4-10H,11H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.49 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.7419	SlogP: 2.6797	Reactive groups: 0

Topological Properties
Globularity: 0.0143868	Sterimol/B1: 2.80625	Sterimol/B2: 3.22067	Sterimol/B3: 4.59408
Sterimol/B4: 4.97309	Sterimol/L: 21.126

Surface and Volume Properties
Accessible surface: 637.477	Positive charged surface: 448.965	Negative charged surface: 188.512	Volume: 322.75
Hydrophobic surface: 511.516	Hydrophilic surface: 125.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.