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MMsINC code: MMs03078651

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

OC(=O)C(NC(C(O)=O)C)CCC

InChI:

InChI=1/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9258 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.72057	SlogP: 0.3024	Reactive groups: 0

Topological Properties
Globularity: 0.0889034	Sterimol/B1: 2.61801	Sterimol/B2: 2.9807	Sterimol/B3: 3.14619
Sterimol/B4: 6.55532	Sterimol/L: 11.1028

Surface and Volume Properties
Accessible surface: 391.363	Positive charged surface: 265.222	Negative charged surface: 126.141	Volume: 181.25
Hydrophobic surface: 176.484	Hydrophilic surface: 214.879

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

MMs03078652
PUBCHEM-ZINC03869556