MMsINC Database Search


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MMsINC code: MMs01468524

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C17H23NO5/c1-12(2)23-14-7-5-13(6-8-14)17(20)22-11-16(19)18-10-15-4-3-9-21-15/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5814 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.339	SlogP: 1.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0193751	Sterimol/B1: 2.2952	Sterimol/B2: 3.4588	Sterimol/B3: 4.19066
Sterimol/B4: 4.48779	Sterimol/L: 21.4964

Surface and Volume Properties
Accessible surface: 624.089	Positive charged surface: 438.914	Negative charged surface: 185.175	Volume: 315.375
Hydrophobic surface: 479.686	Hydrophilic surface: 144.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.