MMsINC Database Search


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MMsINC code: MMs01278061

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.257 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.69329	SlogP: 4.34152	Reactive groups: 0

Topological Properties
Globularity: 0.0820472	Sterimol/B1: 1.99245	Sterimol/B2: 4.21421	Sterimol/B3: 4.60564
Sterimol/B4: 11.1158	Sterimol/L: 16.7092

Surface and Volume Properties
Accessible surface: 680.578	Positive charged surface: 425.876	Negative charged surface: 254.702	Volume: 372.75
Hydrophobic surface: 585.357	Hydrophilic surface: 95.221

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.