MMsINC Database Search


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MMsINC code: MMs00667601

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)COC(=O)c1ccccc1NC)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-23-20-10-6-5-9-19(20)22(25)26-15-16-11-13-17(14-12-16)21(24)27-18-7-3-2-4-8-18/h2-14,23H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.23 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.44503	SlogP: 4.5709	Reactive groups: 0

Topological Properties
Globularity: 0.0220095	Sterimol/B1: 2.7845	Sterimol/B2: 3.51223	Sterimol/B3: 3.94056
Sterimol/B4: 6.47385	Sterimol/L: 21.2714

Surface and Volume Properties
Accessible surface: 671.19	Positive charged surface: 408.954	Negative charged surface: 262.236	Volume: 348.25
Hydrophobic surface: 594.282	Hydrophilic surface: 76.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.