MMsINC Database Search


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MMsINC code: MMs01760021

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC)cc1)CC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19NO4/c1-2-21(25)23-17-12-10-16(11-13-17)22(26)27-14-20(24)19-9-5-7-15-6-3-4-8-18(15)19/h3-13H,2,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.15 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.15496	SlogP: 4.228	Reactive groups: 0

Topological Properties
Globularity: 0.00597979	Sterimol/B1: 2.55395	Sterimol/B2: 3.15046	Sterimol/B3: 3.16386
Sterimol/B4: 7.53013	Sterimol/L: 20.4543

Surface and Volume Properties
Accessible surface: 645.78	Positive charged surface: 375.217	Negative charged surface: 260.092	Volume: 345.875
Hydrophobic surface: 517.564	Hydrophilic surface: 128.216

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