MMsINC Database Search


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MMsINC code: MMs00082430

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CC(=O)NC1CCCCCC1)c1ccccc1

InChI:

InChI=1/C15H21NO2/c17-15(12-18-14-10-6-3-7-11-14)16-13-8-4-1-2-5-9-13/h3,6-7,10-11,13H,1-2,4-5,8-9,12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0814 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.59419	SlogP: 2.9044	Reactive groups: 0

Topological Properties
Globularity: 0.0372846	Sterimol/B1: 2.85815	Sterimol/B2: 3.36256	Sterimol/B3: 3.36831
Sterimol/B4: 4.21585	Sterimol/L: 16.8356

Surface and Volume Properties
Accessible surface: 509.558	Positive charged surface: 345.197	Negative charged surface: 164.361	Volume: 257
Hydrophobic surface: 457.096	Hydrophilic surface: 52.462

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.