MMsINC Database Search


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MMsINC code: MMs01463101

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1ccccc1C)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C19H19NO4/c1-12-6-4-5-7-17(12)19(23)24-14(3)18(22)20-16-10-8-15(9-11-16)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)=107.509 kcal/mol

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

Topological Properties
Globularity: 0.0287132	Sterimol/B1: 2.5437	Sterimol/B2: 3.62327	Sterimol/B3: 4.72618
Sterimol/B4: 6.10899	Sterimol/L: 18.3701

Surface and Volume Properties
Accessible surface: 600.849	Positive charged surface: 340.613	Negative charged surface: 260.236	Volume: 317.375
Hydrophobic surface: 482.809	Hydrophilic surface: 118.04

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.