MMsINC Database Search


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MMsINC code: MMs00082098

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1cc2c(nc(cc2O)C)cc1

InChI:

InChI=1/C11H11NO2/c1-7-5-11(13)9-6-8(14-2)3-4-10(9)12-7/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2983 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.97524	SlogP: 2.25742	Reactive groups: 0

Topological Properties
Globularity: 0.0163571	Sterimol/B1: 2.39523	Sterimol/B2: 2.50385	Sterimol/B3: 3.05374
Sterimol/B4: 5.72139	Sterimol/L: 13.1933

Surface and Volume Properties
Accessible surface: 392.258	Positive charged surface: 262.158	Negative charged surface: 124.508	Volume: 184.875
Hydrophobic surface: 319.209	Hydrophilic surface: 73.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.