MMsINC Database Search


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MMsINC code: MMs02540820

Type: Ionized
Formula: C₁₆H₂₂NO₄-

SMILES:

O1C2CCC1C(C(=O)[O-])C2C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H23NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,11-14H,1-3,5-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13+,14-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.825 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -2.34357	SlogP: 0.5366	Reactive groups: 0

Topological Properties
Globularity: 0.0577964	Sterimol/B1: 3.33413	Sterimol/B2: 3.60479	Sterimol/B3: 3.75478
Sterimol/B4: 4.81142	Sterimol/L: 15.7223

Surface and Volume Properties
Accessible surface: 526.431	Positive charged surface: 377.402	Negative charged surface: 149.029	Volume: 281.25
Hydrophobic surface: 403.068	Hydrophilic surface: 123.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02540819
NIH-ZINC06576659