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PUBCHEM-ZINC05711481

MMsINC code: MMs03355412

Type: Neutral
Formula: C₇H₁₃NO₃

SMILES:

OC(=O)CNC(=O)CCCC

InChI:

InChI=1/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.17979 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.185 g/mol	logS: -0.99852	SlogP: 0.3774	Reactive groups: 0

Topological Properties
Globularity: 0.029867	Sterimol/B1: 2.3749	Sterimol/B2: 2.37584	Sterimol/B3: 2.97403
Sterimol/B4: 3.49077	Sterimol/L: 14.2892

Surface and Volume Properties
Accessible surface: 376.119	Positive charged surface: 268.4	Negative charged surface: 107.719	Volume: 156.375
Hydrophobic surface: 199.114	Hydrophilic surface: 177.005

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

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

MMs03355413
PUBCHEM-ZINC05711481