MMsINC Database Search


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MMsINC code: MMs01411935

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H19NO4/c1-12-7-9-15(10-8-12)19(23)24-14(3)18(22)20-17-6-4-5-16(11-17)13(2)21/h4-11,14H,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7718 kcal/mol

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

Topological Properties
Globularity: 0.0298341	Sterimol/B1: 2.83623	Sterimol/B2: 3.64346	Sterimol/B3: 3.6996
Sterimol/B4: 7.40187	Sterimol/L: 17.4008

Surface and Volume Properties
Accessible surface: 609.484	Positive charged surface: 346.315	Negative charged surface: 263.169	Volume: 319.75
Hydrophobic surface: 481.31	Hydrophilic surface: 128.174

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.