MMsINC Database Search


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MMsINC code: MMs00536496

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C20H23NO3/c1-15(2)13-18(21-19(22)17-11-7-4-8-12-17)20(23)24-14-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0547 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.2665	SlogP: 3.8409	Reactive groups: 0

Topological Properties
Globularity: 0.0746564	Sterimol/B1: 2.66386	Sterimol/B2: 2.98309	Sterimol/B3: 4.88098
Sterimol/B4: 7.36789	Sterimol/L: 18.4308

Surface and Volume Properties
Accessible surface: 626.598	Positive charged surface: 374.25	Negative charged surface: 252.349	Volume: 332.375
Hydrophobic surface: 533.289	Hydrophilic surface: 93.309

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.