MMsINC Database Search


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MMsINC code: MMs01483907

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

o1c2cc(NC(=O)COC(=O)c3ccccc3O)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C22H17NO6/c1-27-20-10-15-13-6-3-5-9-18(13)29-19(15)11-16(20)23-21(25)12-28-22(26)14-7-2-4-8-17(14)24/h2-11,24H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.379 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.74348	SlogP: 4.0957	Reactive groups: 0

Topological Properties
Globularity: 0.0138515	Sterimol/B1: 2.42855	Sterimol/B2: 2.5091	Sterimol/B3: 3.74181
Sterimol/B4: 9.6033	Sterimol/L: 20.4379

Surface and Volume Properties
Accessible surface: 671.988	Positive charged surface: 418.814	Negative charged surface: 240.68	Volume: 354.125
Hydrophobic surface: 533.758	Hydrophilic surface: 138.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.