MMsINC Database Search


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MMsINC code: MMs01412129

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H17NO4/c1-12-3-5-15(6-4-12)18(22)23-11-17(21)19-16-9-7-14(8-10-16)13(2)20/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9419 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.54923	SlogP: 2.99312	Reactive groups: 0

Topological Properties
Globularity: 0.0118238	Sterimol/B1: 2.52359	Sterimol/B2: 2.60057	Sterimol/B3: 2.97541
Sterimol/B4: 6.36485	Sterimol/L: 19.2935

Surface and Volume Properties
Accessible surface: 589.33	Positive charged surface: 337.806	Negative charged surface: 251.524	Volume: 297.5
Hydrophobic surface: 462.451	Hydrophilic surface: 126.879

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.