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MMsINC code: MMs02454690

Type: Ionized
Formula: C₁₈H₃₈NO₃+

SMILES:

OC1CCC([NH2+]C1CO)CCCCCCCCCCC(O)C

InChI:

InChI=1/C18H37NO3/c1-15(21)10-8-6-4-2-3-5-7-9-11-16-12-13-18(22)17(14-20)19-16/h15-22H,2-14H2,1H3/p+1/t15-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5834 kcal/mol

Physical Properties
Molecular Weight: 316.506 g/mol	logS: -3.50346	SlogP: 1.7158	Reactive groups: 0

Topological Properties
Globularity: 0.019853	Sterimol/B1: 2.71771	Sterimol/B2: 3.69592	Sterimol/B3: 4.61486
Sterimol/B4: 4.98048	Sterimol/L: 22.7402

Surface and Volume Properties
Accessible surface: 691.281	Positive charged surface: 581.602	Negative charged surface: 109.679	Volume: 355.25
Hydrophobic surface: 536.294	Hydrophilic surface: 154.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02454689
NCID-ZINC05368288