MMsINC Database Search


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MMsINC code: MMs01267714

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

O(CC(O)C[NH+]1CC1)c1ccccc1

InChI:

InChI=1/C11H15NO2/c13-10(8-12-6-7-12)9-14-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3015 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.25506	SlogP: -0.6752	Reactive groups: 1

Topological Properties
Globularity: 0.036281	Sterimol/B1: 3.15378	Sterimol/B2: 3.20444	Sterimol/B3: 3.5523
Sterimol/B4: 4.11388	Sterimol/L: 14.8911

Surface and Volume Properties
Accessible surface: 440.244	Positive charged surface: 334.609	Negative charged surface: 105.635	Volume: 204.5
Hydrophobic surface: 387.465	Hydrophilic surface: 52.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01267713
ENAMINE-ZINC02638993