MMsINC Database Search


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MMsINC code: MMs01566186

Type: Neutral
Formula: C₁₉H₂₇NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C19H27NO4/c1-3-4-13-23-17-11-9-15(10-12-17)19(22)24-14(2)18(21)20-16-7-5-6-8-16/h9-12,14,16H,3-8,13H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9869 kcal/mol

Physical Properties
Molecular Weight: 333.428 g/mol	logS: -4.31689	SlogP: 3.4696	Reactive groups: 0

Topological Properties
Globularity: 0.0323744	Sterimol/B1: 2.45823	Sterimol/B2: 3.78087	Sterimol/B3: 3.94268
Sterimol/B4: 6.71092	Sterimol/L: 21.4111

Surface and Volume Properties
Accessible surface: 661.269	Positive charged surface: 455.33	Negative charged surface: 205.939	Volume: 341.125
Hydrophobic surface: 547.557	Hydrophilic surface: 113.712

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.