MMsINC Database Search


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MMsINC code: MMs00848423

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H23NO3/c1-13(2)18-10-5-14(3)11-19(18)24-12-20(23)21-17-8-6-16(7-9-17)15(4)22/h5-11,13H,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9197 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.40879	SlogP: 4.33852	Reactive groups: 0

Topological Properties
Globularity: 0.0334661	Sterimol/B1: 2.1765	Sterimol/B2: 2.88297	Sterimol/B3: 4.33303
Sterimol/B4: 8.78351	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 621.659	Positive charged surface: 389.981	Negative charged surface: 231.678	Volume: 332.5
Hydrophobic surface: 494.168	Hydrophilic surface: 127.491

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.