MMsINC Database Search


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MMsINC code: MMs02261427

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(CC[NH+](CC)CC)c1cc(O)ccc1

InChI:

InChI=1/C12H19NO2/c1-3-13(4-2)8-9-15-12-7-5-6-11(14)10-12/h5-7,10,14H,3-4,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0701 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.60123	SlogP: 0.6957	Reactive groups: 0

Topological Properties
Globularity: 0.0853012	Sterimol/B1: 2.26599	Sterimol/B2: 2.45179	Sterimol/B3: 4.63597
Sterimol/B4: 5.76773	Sterimol/L: 13.254

Surface and Volume Properties
Accessible surface: 464.876	Positive charged surface: 334.622	Negative charged surface: 130.254	Volume: 232.125
Hydrophobic surface: 354.232	Hydrophilic surface: 110.644

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

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:

MMs02261426
NCID-ZINC01610588