MMsINC Database Search


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MMsINC code: MMs01434213

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C24H21NO5/c1-17(26)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(28)29-16-23(27)25-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.464 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.48698	SlogP: 4.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0148698	Sterimol/B1: 2.40613	Sterimol/B2: 3.2703	Sterimol/B3: 4.10218
Sterimol/B4: 6.12198	Sterimol/L: 25.6839

Surface and Volume Properties
Accessible surface: 731.397	Positive charged surface: 402.22	Negative charged surface: 318.6	Volume: 385.75
Hydrophobic surface: 594.228	Hydrophilic surface: 137.169

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.