MMsINC Database Search


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MMsINC code: MMs01358092

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1cc(ccc1C)C)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C19H19NO4/c1-12-8-9-13(2)16(10-12)19(23)24-11-18(22)20-17-7-5-4-6-15(17)14(3)21/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.165 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.02315	SlogP: 3.30154	Reactive groups: 0

Topological Properties
Globularity: 0.0232085	Sterimol/B1: 2.10469	Sterimol/B2: 2.69044	Sterimol/B3: 3.77096
Sterimol/B4: 7.69525	Sterimol/L: 17.1881

Surface and Volume Properties
Accessible surface: 596.63	Positive charged surface: 354.658	Negative charged surface: 241.972	Volume: 314.875
Hydrophobic surface: 504.196	Hydrophilic surface: 92.434

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.