MMsINC Database Search


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MMsINC code: MMs00883401

Type: Ionized
Formula: C₁₇H₃₀NO₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])C1CCC(CC1)CCCCC

InChI:

InChI=1/C17H31NO3/c1-4-5-6-7-13-8-10-14(11-9-13)16(19)18-15(12(2)3)17(20)21/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)/p-1/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1855 kcal/mol

Physical Properties
Molecular Weight: 296.431 g/mol	logS: -5.18077	SlogP: 2.2638	Reactive groups: 0

Topological Properties
Globularity: 0.0676111	Sterimol/B1: 2.8484	Sterimol/B2: 3.83783	Sterimol/B3: 4.71324
Sterimol/B4: 6.25397	Sterimol/L: 18.4358

Surface and Volume Properties
Accessible surface: 595.175	Positive charged surface: 429.213	Negative charged surface: 165.962	Volume: 321.125
Hydrophobic surface: 445.687	Hydrophilic surface: 149.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00883400
CHEMDIV-ZINC02601592