MMsINC Database Search


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MMsINC code: MMs03372456

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)CCc1cc(ccc1)-c1ccccc1N

InChI:

InChI=1/C15H15NO2/c16-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(17)18/h1-7,10H,8-9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9879 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.44493	SlogP: 2.95297	Reactive groups: 0

Topological Properties
Globularity: 0.108555	Sterimol/B1: 2.34934	Sterimol/B2: 2.4441	Sterimol/B3: 4.34495
Sterimol/B4: 7.10526	Sterimol/L: 14.4909

Surface and Volume Properties
Accessible surface: 476.7	Positive charged surface: 282.294	Negative charged surface: 190.505	Volume: 240.875
Hydrophobic surface: 334.699	Hydrophilic surface: 142.001

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

MMs03372457
PUBCHEM-ZINC05757209