MMsINC Database Search


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MMsINC code: MMs01412356

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c25-21(16-28-22(26)17-27-20-14-8-3-9-15-20)24-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,23H,16-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8724 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.5518	SlogP: 3.6099	Reactive groups: 1

Topological Properties
Globularity: 0.0555203	Sterimol/B1: 2.15361	Sterimol/B2: 3.78353	Sterimol/B3: 4.58181
Sterimol/B4: 8.93554	Sterimol/L: 20.3092

Surface and Volume Properties
Accessible surface: 694.03	Positive charged surface: 388.452	Negative charged surface: 305.579	Volume: 366.5
Hydrophobic surface: 604.381	Hydrophilic surface: 89.649

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.