MMsINC Database Search


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MMsINC code: MMs01445444

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8779 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.9489	SlogP: 4.15312	Reactive groups: 0

Topological Properties
Globularity: 0.0728615	Sterimol/B1: 3.86548	Sterimol/B2: 4.15718	Sterimol/B3: 4.65262
Sterimol/B4: 6.84911	Sterimol/L: 18.8781

Surface and Volume Properties
Accessible surface: 670.737	Positive charged surface: 373.671	Negative charged surface: 297.066	Volume: 360.75
Hydrophobic surface: 597.039	Hydrophilic surface: 73.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.