MMsINC Database Search


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MMsINC code: MMs00586232

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CC(C)C)C

InChI:

InChI=1/C20H23NO3/c1-14(2)13-18(20(23)24-3)21-19(22)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.912 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.92498	SlogP: 3.6711	Reactive groups: 0

Topological Properties
Globularity: 0.0503557	Sterimol/B1: 2.41279	Sterimol/B2: 2.49784	Sterimol/B3: 4.90411
Sterimol/B4: 8.0557	Sterimol/L: 18.307

Surface and Volume Properties
Accessible surface: 608.39	Positive charged surface: 373.447	Negative charged surface: 224.014	Volume: 328.375
Hydrophobic surface: 515.749	Hydrophilic surface: 92.641

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.