MMsINC Database Search


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MMsINC code: MMs01874383

Type: Ionized
Formula: C₁₈H₂₆NO₄-

SMILES:

O(CCCC)c1ccc(cc1)CNC(=O)CCCCCC(=O)[O-]

InChI:

InChI=1/C18H27NO4/c1-2-3-13-23-16-11-9-15(10-12-16)14-19-17(20)7-5-4-6-8-18(21)22/h9-12H,2-8,13-14H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4968 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -3.56448	SlogP: 2.4485	Reactive groups: 0

Topological Properties
Globularity: 0.0246727	Sterimol/B1: 2.87023	Sterimol/B2: 3.67794	Sterimol/B3: 3.86172
Sterimol/B4: 6.28123	Sterimol/L: 23.5321

Surface and Volume Properties
Accessible surface: 670.465	Positive charged surface: 457.259	Negative charged surface: 213.206	Volume: 331.875
Hydrophobic surface: 492.262	Hydrophilic surface: 178.203

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:

MMs01874382
IBS-ZINC04023510