MMsINC Database Search


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MMsINC code: MMs01580847

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1cc(O)ccc1)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-2-28-20-14-7-6-13-19(20)24-22(26)21(16-9-4-3-5-10-16)29-23(27)17-11-8-12-18(25)15-17/h3-15,21,25H,2H2,1H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.088 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.54658	SlogP: 4.4232	Reactive groups: 0

Topological Properties
Globularity: 0.0636162	Sterimol/B1: 3.0238	Sterimol/B2: 4.55617	Sterimol/B3: 5.04022
Sterimol/B4: 8.23465	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 681.546	Positive charged surface: 407.562	Negative charged surface: 273.984	Volume: 374.125
Hydrophobic surface: 551.364	Hydrophilic surface: 130.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.