MMsINC Database Search


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MMsINC code: MMs01275933

Type: Neutral
Formula: C₁₂H₂₀NO₃+

SMILES:

OC(C[NH+](Cc1ccccc1)CCO)CO

InChI:

InChI=1/C12H19NO3/c14-7-6-13(9-12(16)10-15)8-11-4-2-1-3-5-11/h1-5,12,14-16H,6-10H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2334 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -0.62432	SlogP: -1.3166	Reactive groups: 0

Topological Properties
Globularity: 0.188345	Sterimol/B1: 2.61472	Sterimol/B2: 3.48562	Sterimol/B3: 4.38237
Sterimol/B4: 5.77196	Sterimol/L: 13.6796

Surface and Volume Properties
Accessible surface: 460.509	Positive charged surface: 353.58	Negative charged surface: 106.929	Volume: 236.125
Hydrophobic surface: 335.981	Hydrophilic surface: 124.528

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

MMs01275934
ENAMINE-ZINC02651817