MMsINC Database Search


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MMsINC code: MMs01231314

Type: Neutral
Formula: C₁₆H₂₅NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC(C)C

InChI:

InChI=1/C16H25NO4/c1-6-19-13-9-12(16(18)17-11(4)5)10-14(20-7-2)15(13)21-8-3/h9-11H,6-8H2,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6213 kcal/mol

Physical Properties
Molecular Weight: 295.379 g/mol	logS: -3.3182	SlogP: 3.0209	Reactive groups: 0

Topological Properties
Globularity: 0.049435	Sterimol/B1: 2.55087	Sterimol/B2: 2.88238	Sterimol/B3: 3.70063
Sterimol/B4: 11.0206	Sterimol/L: 15.1258

Surface and Volume Properties
Accessible surface: 610.857	Positive charged surface: 444.59	Negative charged surface: 166.267	Volume: 303.25
Hydrophobic surface: 452.614	Hydrophilic surface: 158.243

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.