MMsINC Database Search


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MMsINC code: MMs02226719

Type: Neutral
Formula: C₆H₉NO₃

SMILES:

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

InChI:

InChI=1/C6H9NO3/c1-3-5(8)7-4(2)6(9)10/h3-4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5763 kcal/mol

Physical Properties
Molecular Weight: 143.142 g/mol	logS: -0.58239	SlogP: -0.2383	Reactive groups: 0

Topological Properties
Globularity: 0.0790701	Sterimol/B1: 2.22979	Sterimol/B2: 2.51506	Sterimol/B3: 3.40106
Sterimol/B4: 5.08387	Sterimol/L: 11.5905

Surface and Volume Properties
Accessible surface: 332.684	Positive charged surface: 188.208	Negative charged surface: 144.476	Volume: 134.5
Hydrophobic surface: 136.453	Hydrophilic surface: 196.231

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02226720
NCID-ZINC01565125