MMsINC Database Search


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MMsINC code: MMs01607318

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.795 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.54689	SlogP: 4.49747	Reactive groups: 0

Topological Properties
Globularity: 0.0561578	Sterimol/B1: 3.31247	Sterimol/B2: 4.04047	Sterimol/B3: 5.22247
Sterimol/B4: 6.40377	Sterimol/L: 18.235

Surface and Volume Properties
Accessible surface: 644.2	Positive charged surface: 380.55	Negative charged surface: 263.65	Volume: 359
Hydrophobic surface: 562.126	Hydrophilic surface: 82.074

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.