MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00484486

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C10H21NO2/c1-7(2)6-8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2446 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -2.23112	SlogP: 1.7015	Reactive groups: 0

Topological Properties
Globularity: 0.142858	Sterimol/B1: 2.17244	Sterimol/B2: 3.28053	Sterimol/B3: 4.85812
Sterimol/B4: 4.91126	Sterimol/L: 12.4847

Surface and Volume Properties
Accessible surface: 430.222	Positive charged surface: 305.737	Negative charged surface: 124.486	Volume: 208.625
Hydrophobic surface: 268.601	Hydrophilic surface: 161.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.