MMsINC Database Search


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MMsINC code: MMs02090652

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C)c1cc(NC(=O)C(=O)c2[nH]c(C)c(C(OCC)=O)c2-c2ccccc2)ccc1

InChI:

InChI=1/C23H22N2O5/c1-4-30-23(28)18-14(2)24-20(19(18)15-9-6-5-7-10-15)21(26)22(27)25-16-11-8-12-17(13-16)29-3/h5-13,24H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.46 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.78145	SlogP: 3.99682	Reactive groups: 0

Topological Properties
Globularity: 0.045915	Sterimol/B1: 2.07488	Sterimol/B2: 3.73441	Sterimol/B3: 5.24086
Sterimol/B4: 8.23053	Sterimol/L: 19.401

Surface and Volume Properties
Accessible surface: 703.086	Positive charged surface: 447.427	Negative charged surface: 255.659	Volume: 384.75
Hydrophobic surface: 557.241	Hydrophilic surface: 145.845

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.