MMsINC Database Search


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MMsINC code: MMs03189903

Type: Neutral
Formula: C₁₀H₂₁NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(CCCO)CO

InChI:

InChI=1/C10H21NO4/c1-10(2,3)15-9(14)11-8(7-13)5-4-6-12/h8,12-13H,4-7H2,1-3H3,(H,11,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0282 kcal/mol

Physical Properties
Molecular Weight: 219.281 g/mol	logS: -0.82002	SlogP: 0.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0909386	Sterimol/B1: 2.20922	Sterimol/B2: 3.28518	Sterimol/B3: 4.67564
Sterimol/B4: 6.49913	Sterimol/L: 13.1356

Surface and Volume Properties
Accessible surface: 473.545	Positive charged surface: 361.433	Negative charged surface: 112.112	Volume: 221.375
Hydrophobic surface: 285.772	Hydrophilic surface: 187.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.