MMsINC Database Search


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MMsINC code: MMs02412401

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1C(CO)C(O)C(NC(=O)C)C1OC

InChI:

InChI=1/C8H15NO5/c1-4(11)9-6-7(12)5(3-10)14-8(6)13-2/h5-8,10,12H,3H2,1-2H3,(H,9,11)/t5-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5972 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.31976	SlogP: -1.7844	Reactive groups: 0

Topological Properties
Globularity: 0.103992	Sterimol/B1: 2.57469	Sterimol/B2: 2.70879	Sterimol/B3: 3.59897
Sterimol/B4: 6.69883	Sterimol/L: 12.8158

Surface and Volume Properties
Accessible surface: 414.628	Positive charged surface: 317.163	Negative charged surface: 97.4649	Volume: 185.875
Hydrophobic surface: 262.582	Hydrophilic surface: 152.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.