MMsINC Database Search


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MMsINC code: MMs01356721

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-2-28-20-15-9-7-13-18(20)24-22(26)21(16-10-4-3-5-11-16)29-23(27)17-12-6-8-14-19(17)25/h3-15,21,25H,2H2,1H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.453 kcal/mol

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

Topological Properties
Globularity: 0.166372	Sterimol/B1: 2.28484	Sterimol/B2: 5.07144	Sterimol/B3: 6.07777
Sterimol/B4: 7.89379	Sterimol/L: 17.3619

Surface and Volume Properties
Accessible surface: 690.475	Positive charged surface: 410.28	Negative charged surface: 280.195	Volume: 375.125
Hydrophobic surface: 571.774	Hydrophilic surface: 118.701

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.