MMsINC Database Search


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MMsINC code: MMs03373573

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)CC(CC(C)C)CN

InChI:

InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7738 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.10886	SlogP: 1.0821	Reactive groups: 0

Topological Properties
Globularity: 0.24203	Sterimol/B1: 2.00617	Sterimol/B2: 4.49911	Sterimol/B3: 4.78602
Sterimol/B4: 4.98696	Sterimol/L: 10.3178

Surface and Volume Properties
Accessible surface: 368.224	Positive charged surface: 269.191	Negative charged surface: 99.0329	Volume: 170.5
Hydrophobic surface: 181.223	Hydrophilic surface: 187.001

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.