MMsINC Database Search


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MMsINC code: MMs01406514

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccccc1C(OCC(=O)NCc1ccc(OC)cc1)=O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-27-18-13-11-17(12-14-18)15-24-22(25)16-28-23(26)20-9-5-6-10-21(20)29-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.082 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.54017	SlogP: 4.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0323554	Sterimol/B1: 2.66876	Sterimol/B2: 2.89319	Sterimol/B3: 4.69346
Sterimol/B4: 7.94104	Sterimol/L: 22.2871

Surface and Volume Properties
Accessible surface: 713.496	Positive charged surface: 452.554	Negative charged surface: 260.942	Volume: 376.875
Hydrophobic surface: 614.071	Hydrophilic surface: 99.425

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.