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PUBCHEM-ZINC01845360

MMsINC code: MMs02823722

Type: Neutral
Formula: C₆H₉NO₃

SMILES:

OC(=O)CNC(=O)C1CC1

InChI:

InChI=1/C6H9NO3/c8-5(9)3-7-6(10)4-1-2-4/h4H,1-3H2,(H,7,10)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.142 g/mol	logS: -0.06781	SlogP: -0.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0633097	Sterimol/B1: 2.20781	Sterimol/B2: 2.98485	Sterimol/B3: 3.58814
Sterimol/B4: 3.63505	Sterimol/L: 11.749

Surface and Volume Properties
Accessible surface: 337.3	Positive charged surface: 213.775	Negative charged surface: 123.525	Volume: 132.875
Hydrophobic surface: 139.765	Hydrophilic surface: 197.535

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

MMs02823723
PUBCHEM-ZINC01845360