MMsINC Database Search


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MMsINC code: MMs00280376

Type: Ionized
Formula: C₁₆H₂₂NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.158 kcal/mol

Physical Properties
Molecular Weight: 292.355 g/mol	logS: -2.85389	SlogP: 1.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0121434	Sterimol/B1: 2.5177	Sterimol/B2: 2.69465	Sterimol/B3: 2.82186
Sterimol/B4: 7.05667	Sterimol/L: 21.6297

Surface and Volume Properties
Accessible surface: 609.639	Positive charged surface: 404.212	Negative charged surface: 205.427	Volume: 297.5
Hydrophobic surface: 437.777	Hydrophilic surface: 171.862

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

search links for this molecule:

Parent related molecule:

MMs00280375
ASINEX-ZINC02894261