MMsINC Database Search


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MMsINC code: MMs02456625

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-5-9(12)7(10-6(2)11)4-8(13-3)14-5/h5,7-9,12H,4H2,1-3H3,(H,10,11)/t5-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1876 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.41176	SlogP: -0.3667	Reactive groups: 0

Topological Properties
Globularity: 0.159144	Sterimol/B1: 1.99953	Sterimol/B2: 2.37396	Sterimol/B3: 5.04466
Sterimol/B4: 5.9087	Sterimol/L: 12.1924

Surface and Volume Properties
Accessible surface: 415.329	Positive charged surface: 314.279	Negative charged surface: 101.05	Volume: 196.625
Hydrophobic surface: 288.972	Hydrophilic surface: 126.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.