MMsINC Database Search


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MMsINC code: MMs00598153

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C15H17NO2/c1-2-13(11-12-7-4-3-5-8-12)16-15(17)14-9-6-10-18-14/h3-10,13H,2,11H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6089 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.64093	SlogP: 3.03067	Reactive groups: 0

Topological Properties
Globularity: 0.153529	Sterimol/B1: 2.45936	Sterimol/B2: 3.15038	Sterimol/B3: 3.76674
Sterimol/B4: 8.13849	Sterimol/L: 12.6266

Surface and Volume Properties
Accessible surface: 487.125	Positive charged surface: 281.132	Negative charged surface: 205.993	Volume: 250.125
Hydrophobic surface: 438.467	Hydrophilic surface: 48.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.