MMsINC Database Search


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MMsINC code: MMs01820444

Type: Ionized
Formula: C₁₇H₂₄NO₄-

SMILES:

O(CCCC)c1ccccc1C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C17H25NO4/c1-2-3-13-22-15-10-7-6-9-14(15)17(21)18-12-8-4-5-11-16(19)20/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6064 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -3.36911	SlogP: 1.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0200147	Sterimol/B1: 1.98495	Sterimol/B2: 3.0509	Sterimol/B3: 3.09237
Sterimol/B4: 10.0798	Sterimol/L: 19.5693

Surface and Volume Properties
Accessible surface: 637.788	Positive charged surface: 429.877	Negative charged surface: 207.912	Volume: 314.25
Hydrophobic surface: 470.656	Hydrophilic surface: 167.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01820443
IBS-ZINC02271923