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MMsINC code: MMs02251651

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)C(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6835 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.77909	SlogP: 2.4853	Reactive groups: 0

Topological Properties
Globularity: 0.241414	Sterimol/B1: 2.19166	Sterimol/B2: 3.51124	Sterimol/B3: 4.10085
Sterimol/B4: 6.96371	Sterimol/L: 12.382

Surface and Volume Properties
Accessible surface: 441.819	Positive charged surface: 258.913	Negative charged surface: 182.907	Volume: 222.75
Hydrophobic surface: 297.5	Hydrophilic surface: 144.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02251652
NCID-ZINC01597902