MMsINC Database Search


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MMsINC code: MMs01469535

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)N(C)c1ccccc1)C)=O

InChI:

InChI=1/C23H22N2O5/c1-15-11-12-17(14-19(15)24-21(26)20-10-7-13-29-20)23(28)30-16(2)22(27)25(3)18-8-5-4-6-9-18/h4-14,16H,1-3H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.317 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.86629	SlogP: 4.04862	Reactive groups: 0

Topological Properties
Globularity: 0.0515314	Sterimol/B1: 2.43964	Sterimol/B2: 3.96179	Sterimol/B3: 5.11406
Sterimol/B4: 8.24445	Sterimol/L: 21.6212

Surface and Volume Properties
Accessible surface: 706.669	Positive charged surface: 400.019	Negative charged surface: 306.65	Volume: 386.125
Hydrophobic surface: 587.685	Hydrophilic surface: 118.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.