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MMsINC code: MMs00847027

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)c1cc(NCc2ccccc2)ccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5972 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.91864	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0648829	Sterimol/B1: 3.61714	Sterimol/B2: 3.61886	Sterimol/B3: 3.67209
Sterimol/B4: 5.16674	Sterimol/L: 15.3181

Surface and Volume Properties
Accessible surface: 463.608	Positive charged surface: 262.898	Negative charged surface: 200.71	Volume: 226
Hydrophobic surface: 349.85	Hydrophilic surface: 113.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847028
CHEMDIV-ZINC00258746