MMsINC Database Search


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MMsINC code: MMs02611117

Type: Ionized
Formula: C₁₄H₂₂NO₄-

SMILES:

O1CCCC1CNC(=O)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C14H23NO4/c16-12(15-10-11-4-3-7-19-11)8-14(9-13(17)18)5-1-2-6-14/h11H,1-10H2,(H,15,16)(H,17,18)/p-1/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8492 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -2.63887	SlogP: 0.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0833487	Sterimol/B1: 2.39525	Sterimol/B2: 2.90323	Sterimol/B3: 4.30706
Sterimol/B4: 7.15202	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 513.894	Positive charged surface: 372.236	Negative charged surface: 141.658	Volume: 263.5
Hydrophobic surface: 383.624	Hydrophilic surface: 130.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02611116
PEAKDALE-ZINC01498897