MMsINC Database Search


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MMsINC code: MMs01671656

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H21NO4/c1-2-27-23(26)18-12-14-19(15-13-18)28-16-22(25)24-21-11-7-6-10-20(21)17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.48 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.56701	SlogP: 4.5478	Reactive groups: 0

Topological Properties
Globularity: 0.0200904	Sterimol/B1: 2.48984	Sterimol/B2: 4.18274	Sterimol/B3: 4.28847
Sterimol/B4: 7.64988	Sterimol/L: 19.875

Surface and Volume Properties
Accessible surface: 684.878	Positive charged surface: 403.472	Negative charged surface: 277.844	Volume: 368.125
Hydrophobic surface: 582.836	Hydrophilic surface: 102.042

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.