MMsINC Database Search


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MMsINC code: MMs01489243

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H25NO4/c1-14(20(25)16-9-11-18(12-10-16)22(3,4)5)27-21(26)17-7-6-8-19(13-17)23-15(2)24/h6-14H,1-5H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.697 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.4221	SlogP: 4.3707	Reactive groups: 0

Topological Properties
Globularity: 0.0410724	Sterimol/B1: 1.969	Sterimol/B2: 4.72715	Sterimol/B3: 5.30021
Sterimol/B4: 6.34575	Sterimol/L: 20.4163

Surface and Volume Properties
Accessible surface: 672.159	Positive charged surface: 398.487	Negative charged surface: 273.672	Volume: 366.75
Hydrophobic surface: 486.891	Hydrophilic surface: 185.268

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.