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MMsINC code: MMs00994574

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3432 kcal/mol

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

Topological Properties
Globularity: 0.440839	Sterimol/B1: 2.4114	Sterimol/B2: 3.56055	Sterimol/B3: 5.21212
Sterimol/B4: 5.55919	Sterimol/L: 9.45654

Surface and Volume Properties
Accessible surface: 371.155	Positive charged surface: 253.121	Negative charged surface: 118.035	Volume: 180.875
Hydrophobic surface: 234.089	Hydrophilic surface: 137.066

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

MMs00994575
CHEMDIV-ZINC05184964