MMsINC Database Search


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MMsINC code: MMs00482089

Type: Neutral
Formula: C₆H₉NO₅

SMILES:

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

InChI:

InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.5655 kcal/mol

Physical Properties
Molecular Weight: 175.14 g/mol	logS: 0.35593	SlogP: -0.9496	Reactive groups: 0

Topological Properties
Globularity: 0.119336	Sterimol/B1: 2.71842	Sterimol/B2: 3.3814	Sterimol/B3: 3.92222
Sterimol/B4: 5.69307	Sterimol/L: 10.0397

Surface and Volume Properties
Accessible surface: 354.478	Positive charged surface: 208.978	Negative charged surface: 145.5	Volume: 147
Hydrophobic surface: 131.945	Hydrophilic surface: 222.533

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00482090
BACHEM-ZINC00262217