MMsINC Database Search


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MMsINC code: MMs00085376

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

o1cccc1C(=O)N1CC(CCC1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-16(15-9-5-11-19-15)17-10-4-8-14(12-17)13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6588 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.4329	SlogP: 3.2994	Reactive groups: 0

Topological Properties
Globularity: 0.0757492	Sterimol/B1: 3.27697	Sterimol/B2: 3.57135	Sterimol/B3: 3.83235
Sterimol/B4: 4.97577	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 491.635	Positive charged surface: 296.611	Negative charged surface: 195.024	Volume: 256.5
Hydrophobic surface: 455.119	Hydrophilic surface: 36.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.