MMsINC Database Search


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MMsINC code: MMs02570939

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(CC(OCC(C)C)=O)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H27NO4/c1-14(2)12-24-18(21)13-23-17-10-8-15(9-11-17)19(22)20-16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9627 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -4.19145	SlogP: 3.3271	Reactive groups: 1

Topological Properties
Globularity: 0.0223328	Sterimol/B1: 2.38069	Sterimol/B2: 2.64083	Sterimol/B3: 4.50925
Sterimol/B4: 7.15831	Sterimol/L: 21.6207

Surface and Volume Properties
Accessible surface: 656.66	Positive charged surface: 458.637	Negative charged surface: 198.023	Volume: 339.625
Hydrophobic surface: 532.824	Hydrophilic surface: 123.836

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.