MMsINC Database Search


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MMsINC code: MMs01705367

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(OC(C(=O)N1CCC(CC1)C)C)=O

InChI:

InChI=1/C21H24N2O5/c1-14-9-11-23(12-10-14)20(25)15(2)28-21(26)16-5-7-17(8-6-16)22-19(24)18-4-3-13-27-18/h3-8,13-15H,9-12H2,1-2H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9702 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.15133	SlogP: 3.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0395835	Sterimol/B1: 2.28945	Sterimol/B2: 3.3003	Sterimol/B3: 4.86268
Sterimol/B4: 6.14163	Sterimol/L: 22.4669

Surface and Volume Properties
Accessible surface: 672.88	Positive charged surface: 413.412	Negative charged surface: 259.467	Volume: 366.375
Hydrophobic surface: 518.902	Hydrophilic surface: 153.978

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.