MMsINC Database Search


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MMsINC code: MMs00747447

Type: Neutral
Formula: C₁₆H₂₅NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCCOCCCC

InChI:

InChI=1/C16H25NO4/c1-4-5-11-21-12-7-10-17-16(18)15-13(19-2)8-6-9-14(15)20-3/h6,8-9H,4-5,7,10-12H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6459 kcal/mol

Physical Properties
Molecular Weight: 295.379 g/mol	logS: -3.02038	SlogP: 2.6404	Reactive groups: 0

Topological Properties
Globularity: 0.0373184	Sterimol/B1: 2.1059	Sterimol/B2: 5.09569	Sterimol/B3: 5.93738
Sterimol/B4: 5.93892	Sterimol/L: 19.4264

Surface and Volume Properties
Accessible surface: 622.32	Positive charged surface: 498.843	Negative charged surface: 123.478	Volume: 305.875
Hydrophobic surface: 541.96	Hydrophilic surface: 80.36

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.