MMsINC Database Search


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MMsINC code: MMs00799213

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2cc(OC(=O)C)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.266 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.52667	SlogP: 4.7096	Reactive groups: 0

Topological Properties
Globularity: 0.0203891	Sterimol/B1: 2.36444	Sterimol/B2: 3.53577	Sterimol/B3: 3.73632
Sterimol/B4: 7.21747	Sterimol/L: 22.3002

Surface and Volume Properties
Accessible surface: 661.222	Positive charged surface: 366.919	Negative charged surface: 294.303	Volume: 348.125
Hydrophobic surface: 574.273	Hydrophilic surface: 86.949

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.