MMsINC Database Search


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MMsINC code: MMs02867905

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OCCCCC)=O)CCCCC

InChI:

InChI=1/C17H25NO4/c1-3-5-7-12-21-16(19)14-10-9-11-15(18-14)17(20)22-13-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.386 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -4.31488	SlogP: 3.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0200824	Sterimol/B1: 2.37502	Sterimol/B2: 2.3761	Sterimol/B3: 2.56279
Sterimol/B4: 11.9335	Sterimol/L: 15.9264

Surface and Volume Properties
Accessible surface: 660.372	Positive charged surface: 467.308	Negative charged surface: 193.065	Volume: 317.125
Hydrophobic surface: 508.875	Hydrophilic surface: 151.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.