MMsINC Database Search


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MMsINC code: MMs02852493

Type: Ionized
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC([NH3+])CO)cc1

InChI:

InChI=1/C12H16N2O2/c1-16-10-2-3-12-11(5-10)8(6-14-12)4-9(13)7-15/h2-3,5-6,9,14-15H,4,7,13H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5765 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.22462	SlogP: 0.32177	Reactive groups: 0

Topological Properties
Globularity: 0.0769307	Sterimol/B1: 2.54236	Sterimol/B2: 3.10697	Sterimol/B3: 3.47296
Sterimol/B4: 7.26286	Sterimol/L: 12.7268

Surface and Volume Properties
Accessible surface: 451.199	Positive charged surface: 349.524	Negative charged surface: 97.8519	Volume: 223.25
Hydrophobic surface: 304.466	Hydrophilic surface: 146.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02852492
PUBCHEM-ZINC02016419