MMsINC Database Search


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MMsINC code: MMs01412814

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-15(16-7-3-2-4-8-16)22-20(23)14-25-21(24)19-12-11-17-9-5-6-10-18(17)13-19/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)=79.0828 kcal/mol

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

Topological Properties
Globularity: 0.0257992	Sterimol/B1: 2.17239	Sterimol/B2: 2.66921	Sterimol/B3: 5.33249
Sterimol/B4: 5.53097	Sterimol/L: 20.5834

Surface and Volume Properties
Accessible surface: 622.858	Positive charged surface: 344.944	Negative charged surface: 268.576	Volume: 330.625
Hydrophobic surface: 524.695	Hydrophilic surface: 98.163

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.