MMsINC Database Search


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MMsINC code: MMs01616575

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)c1c(C)c(ccc1C)C

InChI:

InChI=1/C18H19NO3/c1-11-5-6-12(2)17(13(11)3)22-18(21)15-7-9-16(10-8-15)19-14(4)20/h5-10H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1035 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.50325	SlogP: 3.78946	Reactive groups: 0

Topological Properties
Globularity: 0.0495853	Sterimol/B1: 2.32706	Sterimol/B2: 3.66839	Sterimol/B3: 3.918
Sterimol/B4: 7.24023	Sterimol/L: 17.2484

Surface and Volume Properties
Accessible surface: 555.546	Positive charged surface: 327.37	Negative charged surface: 228.176	Volume: 297.25
Hydrophobic surface: 485.331	Hydrophilic surface: 70.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.