MMsINC Database Search


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MMsINC code: MMs02256392

Type: Ionized
Formula: C₁₄H₂₄NO₃-

SMILES:

O=C(NCCCCCC)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H25NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.9103 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -3.18982	SlogP: 1.2392	Reactive groups: 0

Topological Properties
Globularity: 0.055766	Sterimol/B1: 3.05488	Sterimol/B2: 3.57425	Sterimol/B3: 3.60276
Sterimol/B4: 5.70538	Sterimol/L: 16.6152

Surface and Volume Properties
Accessible surface: 518.895	Positive charged surface: 388.579	Negative charged surface: 130.316	Volume: 264.375
Hydrophobic surface: 408.797	Hydrophilic surface: 110.098

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

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:

MMs02256391
NCID-ZINC01603759