MMsINC Database Search


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MMsINC code: MMs01444302

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-15(16-8-3-2-4-9-16)22-20(23)14-25-21(24)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.168 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.91217	SlogP: 3.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0289078	Sterimol/B1: 2.12013	Sterimol/B2: 3.69088	Sterimol/B3: 5.27546
Sterimol/B4: 6.20653	Sterimol/L: 19.2431

Surface and Volume Properties
Accessible surface: 616.093	Positive charged surface: 345.136	Negative charged surface: 260.525	Volume: 326.875
Hydrophobic surface: 529.282	Hydrophilic surface: 86.811

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.