MMsINC Database Search


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MMsINC code: MMs02173019

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.702 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.88912	SlogP: 2.964	Reactive groups: 0

Topological Properties
Globularity: 0.11856	Sterimol/B1: 2.96527	Sterimol/B2: 3.45352	Sterimol/B3: 3.76054
Sterimol/B4: 6.09145	Sterimol/L: 13.9984

Surface and Volume Properties
Accessible surface: 483.463	Positive charged surface: 273.234	Negative charged surface: 210.229	Volume: 243.875
Hydrophobic surface: 393.424	Hydrophilic surface: 90.039

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.