MMsINC Database Search


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MMsINC code: MMs00536494

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C23H21NO3/c25-22(20-14-8-3-9-15-20)24-21(16-18-10-4-1-5-11-18)23(26)27-17-19-12-6-2-7-13-19/h1-15,21H,16-17H2,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3489 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.53645	SlogP: 4.03747	Reactive groups: 0

Topological Properties
Globularity: 0.0607712	Sterimol/B1: 2.44425	Sterimol/B2: 3.47085	Sterimol/B3: 3.91585
Sterimol/B4: 9.20871	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 647.661	Positive charged surface: 366.359	Negative charged surface: 281.303	Volume: 359.5
Hydrophobic surface: 588.884	Hydrophilic surface: 58.777

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.