MMsINC Database Search


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MMsINC code: MMs03133526

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1513 kcal/mol

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

Topological Properties
Globularity: 0.113903	Sterimol/B1: 2.89459	Sterimol/B2: 3.0658	Sterimol/B3: 3.72843
Sterimol/B4: 5.22242	Sterimol/L: 12.5484

Surface and Volume Properties
Accessible surface: 412.925	Positive charged surface: 293.01	Negative charged surface: 119.915	Volume: 206.25
Hydrophobic surface: 257.945	Hydrophilic surface: 154.98

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.