MMsINC Database Search


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MMsINC code: MMs02224560

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)=36.4626 kcal/mol

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

Topological Properties
Globularity: 0.122437	Sterimol/B1: 2.25169	Sterimol/B2: 2.83297	Sterimol/B3: 4.37027
Sterimol/B4: 6.00614	Sterimol/L: 12.2431

Surface and Volume Properties
Accessible surface: 412.571	Positive charged surface: 309.534	Negative charged surface: 103.037	Volume: 196.375
Hydrophobic surface: 285.924	Hydrophilic surface: 126.647

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.