MMsINC Database Search


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MMsINC code: MMs01522531

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H23NO3/c1-15(11-12-17-7-4-3-5-8-17)21-20(23)14-24-19-10-6-9-18(13-19)16(2)22/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9541 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.27845	SlogP: 3.40547	Reactive groups: 0

Topological Properties
Globularity: 0.0391998	Sterimol/B1: 2.1373	Sterimol/B2: 2.51578	Sterimol/B3: 4.5785
Sterimol/B4: 7.97455	Sterimol/L: 20.2807

Surface and Volume Properties
Accessible surface: 636.139	Positive charged surface: 382.654	Negative charged surface: 253.484	Volume: 332.375
Hydrophobic surface: 525.303	Hydrophilic surface: 110.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.