MMsINC Database Search


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MMsINC code: MMs02471535

Type: Ionized
Formula: C₁₆H₃₀NO₅+

SMILES:

O1CC[NH+](CC1)C(CC(OCCCC)=O)C(OCCCC)=O

InChI:

InChI=1/C16H29NO5/c1-3-5-9-21-15(18)13-14(16(19)22-10-6-4-2)17-7-11-20-12-8-17/h14H,3-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3781 kcal/mol

Physical Properties
Molecular Weight: 316.418 g/mol	logS: -2.54218	SlogP: 0.3468	Reactive groups: 1

Topological Properties
Globularity: 0.0599111	Sterimol/B1: 2.70653	Sterimol/B2: 3.58112	Sterimol/B3: 3.70274
Sterimol/B4: 10.6071	Sterimol/L: 17.4943

Surface and Volume Properties
Accessible surface: 646.484	Positive charged surface: 528.436	Negative charged surface: 118.048	Volume: 328
Hydrophobic surface: 528.416	Hydrophilic surface: 118.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02471534
NCID-ZINC05540230