MMsINC Database Search


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MMsINC code: MMs00054415

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O(C(=O)C(C[NH2+]Cc1ccccc1)C)C

InChI:

InChI=1/C12H17NO2/c1-10(12(14)15-2)8-13-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7541 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -1.59285	SlogP: 0.8255	Reactive groups: 0

Topological Properties
Globularity: 0.0659253	Sterimol/B1: 2.1304	Sterimol/B2: 2.22855	Sterimol/B3: 4.22804
Sterimol/B4: 5.38729	Sterimol/L: 15.6171

Surface and Volume Properties
Accessible surface: 472.619	Positive charged surface: 336.088	Negative charged surface: 136.531	Volume: 224.5
Hydrophobic surface: 392.887	Hydrophilic surface: 79.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00054414
APOLLO-ZINC02568863