MMsINC Database Search


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MMsINC code: MMs01469734

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C24H21NO5/c1-17(26)19-11-5-7-13-21(19)25-23(27)16-30-24(28)20-12-6-8-14-22(20)29-15-18-9-3-2-4-10-18/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)=126.677 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.89359	SlogP: 4.5301	Reactive groups: 0

Topological Properties
Globularity: 0.0382407	Sterimol/B1: 2.28683	Sterimol/B2: 3.41471	Sterimol/B3: 5.35624
Sterimol/B4: 9.70733	Sterimol/L: 18.349

Surface and Volume Properties
Accessible surface: 717.341	Positive charged surface: 419.903	Negative charged surface: 297.438	Volume: 386.75
Hydrophobic surface: 616.266	Hydrophilic surface: 101.075

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.