MMsINC Database Search


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MMsINC code: MMs02477034

Type: Neutral
Formula: C₉H₁₅NO₅

SMILES:

O1C(C=O)C(O)C(NC(=O)C)CC1OC

InChI:

InChI=1/C9H15NO5/c1-5(12)10-6-3-8(14-2)15-7(4-11)9(6)13/h4,6-9,13H,3H2,1-2H3,(H,10,12)/t6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3698 kcal/mol

Physical Properties
Molecular Weight: 217.221 g/mol	logS: -0.1171	SlogP: -1.1877	Reactive groups: 1

Topological Properties
Globularity: 0.118466	Sterimol/B1: 2.95081	Sterimol/B2: 3.32886	Sterimol/B3: 3.41886
Sterimol/B4: 5.78634	Sterimol/L: 12.2963

Surface and Volume Properties
Accessible surface: 416.577	Positive charged surface: 309.439	Negative charged surface: 107.138	Volume: 196.375
Hydrophobic surface: 265.468	Hydrophilic surface: 151.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.