MMsINC Database Search


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MMsINC code: MMs02412422

Type: Ionized
Formula: C₁₁H₂₀NO₂+

SMILES:

O(C(=O)C1C2[NH+](C(CC1)CC2)C)CC

InChI:

InChI=1/C11H19NO2/c1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h8-10H,3-7H2,1-2H3/p+1/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1958 kcal/mol

Physical Properties
Molecular Weight: 198.286 g/mol	logS: -1.06066	SlogP: 0.0052	Reactive groups: 0

Topological Properties
Globularity: 0.160627	Sterimol/B1: 3.40453	Sterimol/B2: 3.97429	Sterimol/B3: 4.00144
Sterimol/B4: 4.44143	Sterimol/L: 12.7564

Surface and Volume Properties
Accessible surface: 419.997	Positive charged surface: 347.063	Negative charged surface: 72.9338	Volume: 210.125
Hydrophobic surface: 351.997	Hydrophilic surface: 68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02412421
NCID-ZINC04887020