MMsINC Database Search


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MMsINC code: MMs00539098

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccccc1C)c1ccc(cc1)C)CC

InChI:

InChI=1/C20H23NO3/c1-4-24-19(22)13-18(16-11-9-14(2)10-12-16)21-20(23)17-8-6-5-7-15(17)3/h5-12,18H,4,13H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1972 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.86405	SlogP: 3.82324	Reactive groups: 1

Topological Properties
Globularity: 0.161834	Sterimol/B1: 2.61688	Sterimol/B2: 3.98186	Sterimol/B3: 4.40868
Sterimol/B4: 10.4243	Sterimol/L: 15.8739

Surface and Volume Properties
Accessible surface: 627.38	Positive charged surface: 395.986	Negative charged surface: 231.394	Volume: 332.375
Hydrophobic surface: 561.414	Hydrophilic surface: 65.966

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.