MMsINC Database Search


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MMsINC code: MMs03451411

Type: Ionized
Formula: C₁₅H₁₈NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C15H17NO2/c17-14-8-4-7-13(9-14)15(18)11-16-10-12-5-2-1-3-6-12/h1-9,15-18H,10-11H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8289 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -2.3044	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.046392	Sterimol/B1: 2.77875	Sterimol/B2: 3.71896	Sterimol/B3: 3.77248
Sterimol/B4: 3.88209	Sterimol/L: 16.6039

Surface and Volume Properties
Accessible surface: 502.339	Positive charged surface: 324.237	Negative charged surface: 178.102	Volume: 254.625
Hydrophobic surface: 393.406	Hydrophilic surface: 108.933

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

search links for this molecule:

Parent related molecule:

MMs03451410
PUBCHEM-ZINC05933507