MMsINC Database Search


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MMsINC code: MMs03955875

Type: Ionized
Formula: C₁₇H₃₀NO₃-

SMILES:

O=C(NC1CCCCCCCCCCC1)CCCC(=O)[O-]

InChI:

InChI=1/C17H31NO3/c19-16(13-10-14-17(20)21)18-15-11-8-6-4-2-1-3-5-7-9-12-15/h15H,1-14H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9464 kcal/mol

Physical Properties
Molecular Weight: 296.431 g/mol	logS: -4.54747	SlogP: 2.6961	Reactive groups: 0

Topological Properties
Globularity: 0.21899	Sterimol/B1: 2.36093	Sterimol/B2: 4.49399	Sterimol/B3: 5.85114
Sterimol/B4: 6.34337	Sterimol/L: 15.2792

Surface and Volume Properties
Accessible surface: 559.899	Positive charged surface: 407.65	Negative charged surface: 152.248	Volume: 318.875
Hydrophobic surface: 433.972	Hydrophilic surface: 125.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03955874
VITASM-ZINC04679704