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MMsINC code: MMs00091102

Type: Neutral
Formula: C₁₂H₁₉NO₄

SMILES:

O1CCN(CC1)C(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C12H19NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3984 kcal/mol

Physical Properties
Molecular Weight: 241.287 g/mol	logS: -1.04022	SlogP: 0.7362	Reactive groups: 0

Topological Properties
Globularity: 0.168547	Sterimol/B1: 2.3818	Sterimol/B2: 3.77033	Sterimol/B3: 3.84155
Sterimol/B4: 7.21994	Sterimol/L: 12.4208

Surface and Volume Properties
Accessible surface: 430.674	Positive charged surface: 339.238	Negative charged surface: 91.4357	Volume: 227.625
Hydrophobic surface: 325.011	Hydrophilic surface: 105.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00091103
ASINEX-ZINC00200204