MMsINC Database Search


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MMsINC code: MMs03022330

Type: Ionized
Formula: C₁₀H₁₈NO₂+

SMILES:

O(C(=O)C)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1/t8-,9+,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2216 kcal/mol

Physical Properties
Molecular Weight: 184.259 g/mol	logS: -0.98433	SlogP: -0.2424	Reactive groups: 0

Topological Properties
Globularity: 0.228824	Sterimol/B1: 2.95108	Sterimol/B2: 3.64822	Sterimol/B3: 3.79162
Sterimol/B4: 4.36637	Sterimol/L: 11.8858

Surface and Volume Properties
Accessible surface: 380.965	Positive charged surface: 298.979	Negative charged surface: 81.9863	Volume: 193.375
Hydrophobic surface: 310.78	Hydrophilic surface: 70.185

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

search links for this molecule:

Parent related molecule:

MMs03022329
PUBCHEM-ZINC03613279