MMsINC Database Search


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MMsINC code: MMs01557361

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2118 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -5.04223	SlogP: 2.41684	Reactive groups: 0

Topological Properties
Globularity: 0.00402568	Sterimol/B1: 2.374	Sterimol/B2: 2.51202	Sterimol/B3: 2.77635
Sterimol/B4: 5.28499	Sterimol/L: 19.7836

Surface and Volume Properties
Accessible surface: 586.567	Positive charged surface: 325.873	Negative charged surface: 260.694	Volume: 299
Hydrophobic surface: 470.126	Hydrophilic surface: 116.441

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.