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NCID-ZINC05341279

MMsINC code: MMs02453607

Type: Ionized
Formula: C₁₈H₃₀N₃O₅-

SMILES:

O=C(NCCCCC(=O)[O-])C1N(CCC1)C(=O)CNC(=O)CCCCC

InChI:

InChI=1/C18H31N3O5/c1-2-3-4-9-15(22)20-13-16(23)21-12-7-8-14(21)18(26)19-11-6-5-10-17(24)25/h14H,2-13H2,1H3,(H,19,26)(H,20,22)(H,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8794 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.85118	SlogP: -0.2897	Reactive groups: 0

Topological Properties
Globularity: 0.0252447	Sterimol/B1: 2.92027	Sterimol/B2: 3.31602	Sterimol/B3: 4.31888
Sterimol/B4: 9.78994	Sterimol/L: 20.837

Surface and Volume Properties
Accessible surface: 717.847	Positive charged surface: 524.206	Negative charged surface: 193.641	Volume: 366.125
Hydrophobic surface: 491.852	Hydrophilic surface: 225.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02453606
NCID-ZINC05341279