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MMsINC code: MMs01824503

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

Oc1cc(N(CCCC)CCCC)ccc1C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3825 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.08095	SlogP: 4.728	Reactive groups: 0

Topological Properties
Globularity: 0.117766	Sterimol/B1: 2.36078	Sterimol/B2: 4.28563	Sterimol/B3: 4.75301
Sterimol/B4: 10.8402	Sterimol/L: 16.1194

Surface and Volume Properties
Accessible surface: 670.961	Positive charged surface: 450.174	Negative charged surface: 220.787	Volume: 373.875
Hydrophobic surface: 471.584	Hydrophilic surface: 199.377

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01824504
IBS-ZINC02288916