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MMsINC code: MMs02520938

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O=C1N(C(CC1)C(O)=O)C1CCCC1

InChI:

InChI=1/C10H15NO3/c12-9-6-5-8(10(13)14)11(9)7-3-1-2-4-7/h7-8H,1-6H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8541 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -0.84141	SlogP: 1.0046	Reactive groups: 0

Topological Properties
Globularity: 0.173107	Sterimol/B1: 3.02626	Sterimol/B2: 3.89846	Sterimol/B3: 4.04579
Sterimol/B4: 4.68437	Sterimol/L: 10.6398

Surface and Volume Properties
Accessible surface: 385.037	Positive charged surface: 275.169	Negative charged surface: 109.868	Volume: 189
Hydrophobic surface: 283.285	Hydrophilic surface: 101.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02520939
NIH-ZINC00266716