MMsINC Database Search


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MMsINC code: MMs00765718

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C15H21NO2/c1-2-18-14-10-6-7-12(11-14)15(17)16-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.375 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.37974	SlogP: 3.1478	Reactive groups: 0

Topological Properties
Globularity: 0.034833	Sterimol/B1: 2.41597	Sterimol/B2: 3.01621	Sterimol/B3: 3.44793
Sterimol/B4: 5.81165	Sterimol/L: 17.4269

Surface and Volume Properties
Accessible surface: 513.713	Positive charged surface: 361.584	Negative charged surface: 152.129	Volume: 261
Hydrophobic surface: 446.831	Hydrophilic surface: 66.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.