MMsINC Database Search


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MMsINC code: MMs00126079

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)-c1[nH+]cccc1[O-]

InChI:

InChI=1/C12H11NO2/c1-15-10-6-4-9(5-7-10)12-11(14)3-2-8-13-12/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9084 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.44641	SlogP: 2.3201	Reactive groups: 0

Topological Properties
Globularity: 0.0343359	Sterimol/B1: 2.526	Sterimol/B2: 3.3389	Sterimol/B3: 3.88515
Sterimol/B4: 4.39114	Sterimol/L: 14.1778

Surface and Volume Properties
Accessible surface: 410.108	Positive charged surface: 262.878	Negative charged surface: 143.496	Volume: 197.625
Hydrophobic surface: 328.946	Hydrophilic surface: 81.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.