MMsINC Database Search


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MMsINC code: MMs01476298

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.255 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.4559	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0714473	Sterimol/B1: 3.54026	Sterimol/B2: 4.86551	Sterimol/B3: 5.42654
Sterimol/B4: 5.8082	Sterimol/L: 18.5692

Surface and Volume Properties
Accessible surface: 657.43	Positive charged surface: 362.644	Negative charged surface: 294.786	Volume: 357.875
Hydrophobic surface: 575.137	Hydrophilic surface: 82.293

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.