MMsINC Database Search


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MMsINC code: MMs00648931

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(CC(Oc1ccc(cc1)C(=O)Nc1ccccc1)=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.464 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.92334	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.0333007	Sterimol/B1: 2.27229	Sterimol/B2: 3.90552	Sterimol/B3: 4.106
Sterimol/B4: 8.77833	Sterimol/L: 22.3844

Surface and Volume Properties
Accessible surface: 720.242	Positive charged surface: 424.585	Negative charged surface: 295.657	Volume: 376.5
Hydrophobic surface: 609.201	Hydrophilic surface: 111.041

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.