MMsINC Database Search


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MMsINC code: MMs03683344

Type: Ionized
Formula: C₁₁H₁₆NO₂+

SMILES:

O(Cc1ccccc1)CC([NH3+])C(=O)C

InChI:

InChI=1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5888 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.50676	SlogP: 0.6691	Reactive groups: 0

Topological Properties
Globularity: 0.0909912	Sterimol/B1: 2.98229	Sterimol/B2: 3.14947	Sterimol/B3: 3.41349
Sterimol/B4: 4.11162	Sterimol/L: 14.3683

Surface and Volume Properties
Accessible surface: 435.015	Positive charged surface: 294.169	Negative charged surface: 140.846	Volume: 203.25
Hydrophobic surface: 337.163	Hydrophilic surface: 97.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03683343
PUBCHEM-ZINC06357016