MMsINC Database Search


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MMsINC code: MMs03080017

Type: Neutral
Formula: C₁₁H₂₁NO₄

SMILES:

OC(=O)CC(C(N)C)CCCCCC(O)=O

InChI:

InChI=1/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8963 kcal/mol

Physical Properties
Molecular Weight: 231.292 g/mol	logS: -0.87494	SlogP: 1.4596	Reactive groups: 0

Topological Properties
Globularity: 0.076166	Sterimol/B1: 2.12269	Sterimol/B2: 2.57227	Sterimol/B3: 4.60898
Sterimol/B4: 5.17766	Sterimol/L: 16.3573

Surface and Volume Properties
Accessible surface: 472.699	Positive charged surface: 329.033	Negative charged surface: 143.665	Volume: 229
Hydrophobic surface: 233.076	Hydrophilic surface: 239.623

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03080018
PUBCHEM-ZINC03870892