MMsINC Database Search


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MMsINC code: MMs02326695

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1ccccc1-c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(15(17)18)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8447 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.53349	SlogP: 2.30797	Reactive groups: 0

Topological Properties
Globularity: 0.208306	Sterimol/B1: 3.14409	Sterimol/B2: 3.53348	Sterimol/B3: 3.60686
Sterimol/B4: 7.43013	Sterimol/L: 12.1067

Surface and Volume Properties
Accessible surface: 449.206	Positive charged surface: 274.73	Negative charged surface: 172.693	Volume: 241.75
Hydrophobic surface: 317.554	Hydrophilic surface: 131.652

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.