MMsINC Database Search


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MMsINC code: MMs01412100

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c1-17-12-14-20(15-13-17)23(26)27-16-21(25)24-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8697 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.9489	SlogP: 4.15312	Reactive groups: 0

Topological Properties
Globularity: 0.0734796	Sterimol/B1: 3.28477	Sterimol/B2: 5.13467	Sterimol/B3: 5.30043
Sterimol/B4: 5.68761	Sterimol/L: 19.1163

Surface and Volume Properties
Accessible surface: 666.691	Positive charged surface: 372.542	Negative charged surface: 294.149	Volume: 359.25
Hydrophobic surface: 592.991	Hydrophilic surface: 73.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.