MMsINC Database Search


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MMsINC code: MMs00482834

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.044 kcal/mol

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

Topological Properties
Globularity: 0.0327019	Sterimol/B1: 2.98547	Sterimol/B2: 3.29611	Sterimol/B3: 3.60311
Sterimol/B4: 3.72903	Sterimol/L: 16.0005

Surface and Volume Properties
Accessible surface: 476.122	Positive charged surface: 254.406	Negative charged surface: 210.645	Volume: 241.875
Hydrophobic surface: 337.975	Hydrophilic surface: 138.147

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.