MMsINC Database Search


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MMsINC code: MMs03862410

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O1c2c(OCC1)cccc2OCC([NH+](C)C)C

InChI:

InChI=1/C13H19NO3/c1-10(14(2)3)9-17-12-6-4-5-11-13(12)16-8-7-15-11/h4-6,10H,7-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2559 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.88557	SlogP: 0.3696	Reactive groups: 0

Topological Properties
Globularity: 0.150451	Sterimol/B1: 2.34191	Sterimol/B2: 3.87863	Sterimol/B3: 5.04525
Sterimol/B4: 5.75893	Sterimol/L: 11.8139

Surface and Volume Properties
Accessible surface: 445.141	Positive charged surface: 359.283	Negative charged surface: 85.8582	Volume: 246.25
Hydrophobic surface: 374.807	Hydrophilic surface: 70.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03862409
PUBCHEM-ZINC06794714