MMsINC Database Search


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MMsINC code: MMs01082506

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1CCC(=O)NCc1ccccc1

InChI:

InChI=1/C16H17NO2/c18-15-9-5-4-8-14(15)10-11-16(19)17-12-13-6-2-1-3-7-13/h1-9,18H,10-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7149 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.88035	SlogP: 2.90757	Reactive groups: 0

Topological Properties
Globularity: 0.0694284	Sterimol/B1: 2.1325	Sterimol/B2: 3.79778	Sterimol/B3: 4.05256
Sterimol/B4: 5.2811	Sterimol/L: 16.6114

Surface and Volume Properties
Accessible surface: 525.337	Positive charged surface: 318.228	Negative charged surface: 207.109	Volume: 262.875
Hydrophobic surface: 432.831	Hydrophilic surface: 92.506

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