MMsINC Database Search


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MMsINC code: MMs03232713

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C9H17NO4/c1-6(2)7(5-8(11)13-3)10-9(12)14-4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6887 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.86077	SlogP: 0.9301	Reactive groups: 1

Topological Properties
Globularity: 0.157496	Sterimol/B1: 2.1284	Sterimol/B2: 3.01484	Sterimol/B3: 4.88362
Sterimol/B4: 7.04623	Sterimol/L: 12.3839

Surface and Volume Properties
Accessible surface: 429.862	Positive charged surface: 332.686	Negative charged surface: 97.1763	Volume: 201.125
Hydrophobic surface: 308.941	Hydrophilic surface: 120.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.