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MMsINC code: MMs00994576

Type: Neutral
Formula: C₉H₁₅NO₃

SMILES:

O=C1N(C(CC)C)C(CC1)C(O)=O

InChI:

InChI=1/C9H15NO3/c1-3-6(2)10-7(9(12)13)4-5-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9395 kcal/mol

Physical Properties
Molecular Weight: 185.223 g/mol	logS: -0.74168	SlogP: 0.8605	Reactive groups: 0

Topological Properties
Globularity: 0.411808	Sterimol/B1: 2.01274	Sterimol/B2: 3.78896	Sterimol/B3: 4.82885
Sterimol/B4: 5.56589	Sterimol/L: 9.2752

Surface and Volume Properties
Accessible surface: 370.042	Positive charged surface: 252.323	Negative charged surface: 117.719	Volume: 180.5
Hydrophobic surface: 227.69	Hydrophilic surface: 142.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00994577
CHEMDIV-ZINC05184967