MMsINC Database Search


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MMsINC code: MMs01303144

Type: Neutral
Formula: C₁₆H₂₅NO₄

SMILES:

O(CCC(C)C)c1cc(OCC(=O)NCCOC)ccc1

InChI:

InChI=1/C16H25NO4/c1-13(2)7-9-20-14-5-4-6-15(11-14)21-12-16(18)17-8-10-19-3/h4-6,11,13H,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)=68.9579 kcal/mol

Physical Properties
Molecular Weight: 295.379 g/mol	logS: -3.36027	SlogP: 2.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0159649	Sterimol/B1: 2.30574	Sterimol/B2: 3.78874	Sterimol/B3: 4.18522
Sterimol/B4: 4.68119	Sterimol/L: 21.8191

Surface and Volume Properties
Accessible surface: 624.825	Positive charged surface: 467.832	Negative charged surface: 156.992	Volume: 305
Hydrophobic surface: 510.059	Hydrophilic surface: 114.766

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.