MMsINC Database Search


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MMsINC code: MMs02663237

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H17NO2/c1-2-15(12-6-4-3-5-7-12)16(19)17-13-8-10-14(18)11-9-13/h3-11,15,18H,2H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3482 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.77138	SlogP: 3.5245	Reactive groups: 0

Topological Properties
Globularity: 0.139512	Sterimol/B1: 2.39175	Sterimol/B2: 3.30774	Sterimol/B3: 4.57771
Sterimol/B4: 7.40425	Sterimol/L: 13.6216

Surface and Volume Properties
Accessible surface: 501.657	Positive charged surface: 307.735	Negative charged surface: 193.923	Volume: 260.125
Hydrophobic surface: 399.661	Hydrophilic surface: 101.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.