MMsINC Database Search


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MMsINC code: MMs00680325

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C23H21NO3/c1-16-11-12-19(13-17(16)2)23(26)18-7-6-8-20(14-18)24-22(25)15-27-21-9-4-3-5-10-21/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.175 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.45234	SlogP: 4.55194	Reactive groups: 0

Topological Properties
Globularity: 0.0322649	Sterimol/B1: 2.11297	Sterimol/B2: 2.82379	Sterimol/B3: 4.34084
Sterimol/B4: 10.1198	Sterimol/L: 19.0758

Surface and Volume Properties
Accessible surface: 661.6	Positive charged surface: 376.769	Negative charged surface: 284.831	Volume: 356.75
Hydrophobic surface: 574.401	Hydrophilic surface: 87.199

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.