MMsINC Database Search


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MMsINC code: MMs00592754

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCOc2cc(NC(=O)c3ccc(cc3)C)c(cc12)C(=O)CC

InChI:

InChI=1/C19H19NO4/c1-3-16(21)14-10-17-18(24-9-8-23-17)11-15(14)20-19(22)13-6-4-12(2)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5925 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.59243	SlogP: 3.61122	Reactive groups: 0

Topological Properties
Globularity: 0.0271417	Sterimol/B1: 2.38974	Sterimol/B2: 2.45101	Sterimol/B3: 3.22833
Sterimol/B4: 9.93807	Sterimol/L: 17.129

Surface and Volume Properties
Accessible surface: 587.225	Positive charged surface: 397.632	Negative charged surface: 189.592	Volume: 310
Hydrophobic surface: 492.906	Hydrophilic surface: 94.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.