MMsINC Database Search


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MMsINC code: MMs03811758

Type: Ionized
Formula: C₁₆H₂₆NO₄-

SMILES:

O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CCC

InChI:

InChI=1/C16H27NO4/c1-2-9-17(11-12-6-5-10-21-12)15(18)13-7-3-4-8-14(13)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/p-1/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6791 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -2.23319	SlogP: 0.9603	Reactive groups: 0

Topological Properties
Globularity: 0.117412	Sterimol/B1: 2.23803	Sterimol/B2: 3.22985	Sterimol/B3: 4.22379
Sterimol/B4: 9.24443	Sterimol/L: 12.8706

Surface and Volume Properties
Accessible surface: 535.515	Positive charged surface: 391.295	Negative charged surface: 144.22	Volume: 300.125
Hydrophobic surface: 418.147	Hydrophilic surface: 117.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03811757
PUBCHEM-ZINC06593201