MMsINC Database Search


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MMsINC code: MMs01899906

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCCC)c1ccccc1C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C18H27NO4/c1-2-3-9-14-23-16-11-7-6-10-15(16)18(22)19-13-8-4-5-12-17(20)21/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2581 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.62388	SlogP: 3.6304	Reactive groups: 0

Topological Properties
Globularity: 0.0111251	Sterimol/B1: 2.37854	Sterimol/B2: 2.38529	Sterimol/B3: 2.53469
Sterimol/B4: 9.5289	Sterimol/L: 21.7162

Surface and Volume Properties
Accessible surface: 664.12	Positive charged surface: 475.988	Negative charged surface: 188.132	Volume: 332
Hydrophobic surface: 504.389	Hydrophilic surface: 159.731

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

MMs01899907
IBS-ZINC04836764