MMsINC Database Search


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MMsINC code: MMs01489232

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C19H19NO4/c1-12-7-9-15(10-8-12)18(22)13(2)24-19(23)16-5-4-6-17(11-16)20-14(3)21/h4-11,13H,1-3H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1666 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.87644	SlogP: 3.38162	Reactive groups: 0

Topological Properties
Globularity: 0.0399231	Sterimol/B1: 2.42154	Sterimol/B2: 3.49982	Sterimol/B3: 4.85861
Sterimol/B4: 6.55921	Sterimol/L: 19.1673

Surface and Volume Properties
Accessible surface: 609.79	Positive charged surface: 345.764	Negative charged surface: 264.026	Volume: 316.875
Hydrophobic surface: 475.46	Hydrophilic surface: 134.33

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.