MMsINC Database Search


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MMsINC code: MMs01278834

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

O(CC(OCC(=O)Nc1ccc(OC)cc1)=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C24H23NO5/c1-28-21-13-11-20(12-14-21)25-23(26)16-30-24(27)17-29-22-10-6-5-9-19(22)15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.092 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -5.69317	SlogP: 3.84667	Reactive groups: 1

Topological Properties
Globularity: 0.0313496	Sterimol/B1: 3.60817	Sterimol/B2: 3.86918	Sterimol/B3: 5.70678
Sterimol/B4: 5.90964	Sterimol/L: 21.9812

Surface and Volume Properties
Accessible surface: 720.636	Positive charged surface: 459.954	Negative charged surface: 260.682	Volume: 393.875
Hydrophobic surface: 628.153	Hydrophilic surface: 92.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.