MMsINC Database Search


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MMsINC code: MMs02420125

Type: Ionized
Formula: C₁₂H₁₈NO₃+

SMILES:

O1c2c(OCC1C[NH+](CCO)C)cccc2

InChI:

InChI=1/C12H17NO3/c1-13(6-7-14)8-10-9-15-11-4-2-3-5-12(11)16-10/h2-5,10,14H,6-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2146 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -1.30544	SlogP: -0.6666	Reactive groups: 0

Topological Properties
Globularity: 0.125455	Sterimol/B1: 2.42586	Sterimol/B2: 4.23301	Sterimol/B3: 4.79612
Sterimol/B4: 5.02966	Sterimol/L: 12.5478

Surface and Volume Properties
Accessible surface: 446.099	Positive charged surface: 357.779	Negative charged surface: 88.32	Volume: 225.5
Hydrophobic surface: 366.571	Hydrophilic surface: 79.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02420124
NCID-ZINC04963478