MMsINC Database Search


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MMsINC code: MMs00530040

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(Cc1ccccc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(27-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)24-23(26)20-14-8-3-9-15-20/h1-15,21H,16-17H2,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2362 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.3569	SlogP: 4.6531	Reactive groups: 1

Topological Properties
Globularity: 0.0918104	Sterimol/B1: 3.57823	Sterimol/B2: 4.24348	Sterimol/B3: 6.65576
Sterimol/B4: 7.01425	Sterimol/L: 16.6664

Surface and Volume Properties
Accessible surface: 668.986	Positive charged surface: 370.487	Negative charged surface: 298.5	Volume: 361.25
Hydrophobic surface: 610.225	Hydrophilic surface: 58.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.