MMsINC Database Search


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MMsINC code: MMs01267782

Type: Neutral
Formula: C₁₂H₂₀NO₃+

SMILES:

OC(C[NH+](CCO)CCO)c1ccccc1

InChI:

InChI=1/C12H19NO3/c14-8-6-13(7-9-15)10-12(16)11-4-2-1-3-5-11/h1-5,12,14-16H,6-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6291 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -0.62432	SlogP: -1.315	Reactive groups: 0

Topological Properties
Globularity: 0.124628	Sterimol/B1: 3.50431	Sterimol/B2: 3.73808	Sterimol/B3: 4.35259
Sterimol/B4: 4.42929	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 462.035	Positive charged surface: 362.284	Negative charged surface: 99.751	Volume: 235.375
Hydrophobic surface: 345.136	Hydrophilic surface: 116.899

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

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Ions/Tautomers related molecules

MMs01267783
ENAMINE-ZINC02639072