MMsINC Database Search


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MMsINC code: MMs00483034

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

O(C(C)(C)C)C(=O)C(N)C(CC)C

InChI:

InChI=1/C10H21NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2362 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -1.91767	SlogP: 1.7015	Reactive groups: 0

Topological Properties
Globularity: 0.116249	Sterimol/B1: 2.98704	Sterimol/B2: 3.10064	Sterimol/B3: 3.71273
Sterimol/B4: 5.19911	Sterimol/L: 12.5704

Surface and Volume Properties
Accessible surface: 413.556	Positive charged surface: 298.684	Negative charged surface: 114.873	Volume: 207.5
Hydrophobic surface: 260.01	Hydrophilic surface: 153.546

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

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.