MMsINC Database Search


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MMsINC code: MMs01499493

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C22H20N2O6/c1-23-19(25)17(20(26)24(2)22(23)28)12-16-6-4-5-7-18(16)30-13-14-8-10-15(11-9-14)21(27)29-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3899 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -4.79913	SlogP: 2.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0790149	Sterimol/B1: 2.15062	Sterimol/B2: 2.70116	Sterimol/B3: 5.31258
Sterimol/B4: 11.0449	Sterimol/L: 17.9643

Surface and Volume Properties
Accessible surface: 686.534	Positive charged surface: 478.65	Negative charged surface: 207.884	Volume: 374.75
Hydrophobic surface: 554.73	Hydrophilic surface: 131.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.