MMsINC Database Search


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MMsINC code: MMs00053740

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(CC(=O)N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO2/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7883 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -3.5917	SlogP: 1.7039	Reactive groups: 0

Topological Properties
Globularity: 0.00676847	Sterimol/B1: 2.3734	Sterimol/B2: 2.37669	Sterimol/B3: 3.39592
Sterimol/B4: 6.37265	Sterimol/L: 13.0937

Surface and Volume Properties
Accessible surface: 411.709	Positive charged surface: 232.303	Negative charged surface: 168.334	Volume: 196.125
Hydrophobic surface: 297.983	Hydrophilic surface: 113.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.