MMsINC Database Search


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MMsINC code: MMs03275806

Type: Neutral
Formula: C₈H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)C(C)C)CC

InChI:

InChI=1/C8H15NO3/c1-4-12-7(10)5-9-8(11)6(2)3/h6H,4-5H2,1-3H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3997 kcal/mol

Physical Properties
Molecular Weight: 173.212 g/mol	logS: -0.90939	SlogP: 0.3217	Reactive groups: 1

Topological Properties
Globularity: 0.0354844	Sterimol/B1: 2.81962	Sterimol/B2: 3.10969	Sterimol/B3: 3.29458
Sterimol/B4: 3.72244	Sterimol/L: 14.477

Surface and Volume Properties
Accessible surface: 407.291	Positive charged surface: 290.383	Negative charged surface: 116.908	Volume: 176.375
Hydrophobic surface: 257.851	Hydrophilic surface: 149.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.