MMsINC Database Search


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MMsINC code: MMs00280375

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C16H23NO4/c1-2-12-21-14-9-7-13(8-10-14)16(20)17-11-5-3-4-6-15(18)19/h7-10H,2-6,11-12H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5557 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.59344	SlogP: 2.8502	Reactive groups: 0

Topological Properties
Globularity: 0.00997081	Sterimol/B1: 2.15766	Sterimol/B2: 2.37583	Sterimol/B3: 2.37593
Sterimol/B4: 7.55999	Sterimol/L: 21.1742

Surface and Volume Properties
Accessible surface: 605.987	Positive charged surface: 418.315	Negative charged surface: 187.672	Volume: 296.875
Hydrophobic surface: 434.098	Hydrophilic surface: 171.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00280376
ASINEX-ZINC02894261