MMsINC Database Search


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MMsINC code: MMs01489911

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)N(C)c2ccccc2)C)=O)c1C

InChI:

InChI=1/C23H24N2O5/c1-15-21(16(2)30-24-15)14-28-20-12-10-18(11-13-20)23(27)29-17(3)22(26)25(4)19-8-6-5-7-9-19/h5-13,17H,14H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.166 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.07567	SlogP: 4.34514	Reactive groups: 0

Topological Properties
Globularity: 0.0535121	Sterimol/B1: 2.27292	Sterimol/B2: 2.87987	Sterimol/B3: 6.14253
Sterimol/B4: 7.31658	Sterimol/L: 20.4076

Surface and Volume Properties
Accessible surface: 718.652	Positive charged surface: 414.591	Negative charged surface: 304.06	Volume: 393.5
Hydrophobic surface: 609.431	Hydrophilic surface: 109.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.