MMsINC Database Search


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MMsINC code: MMs03277266

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CCCCC)C

InChI:

InChI=1/C16H25NO2/c1-4-6-7-10-13(3)17-16(18)14-11-8-9-12-15(14)19-5-2/h8-9,11-13H,4-7,10H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6742 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -4.31045	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.126556	Sterimol/B1: 2.92759	Sterimol/B2: 3.88262	Sterimol/B3: 5.56502
Sterimol/B4: 6.5116	Sterimol/L: 16.112

Surface and Volume Properties
Accessible surface: 568.99	Positive charged surface: 406.974	Negative charged surface: 162.016	Volume: 290.875
Hydrophobic surface: 474.74	Hydrophilic surface: 94.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.