MMsINC Database Search


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MMsINC code: MMs02337653

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)c1ccccc1)C(CNC1CCCC1)(C)C

InChI:

InChI=1/C16H23NO2/c1-16(2,12-17-14-10-6-7-11-14)19-15(18)13-8-4-3-5-9-13/h3-5,8-9,14,17H,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7748 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.14389	SlogP: 3.1542	Reactive groups: 0

Topological Properties
Globularity: 0.087248	Sterimol/B1: 2.36648	Sterimol/B2: 2.49738	Sterimol/B3: 4.68811
Sterimol/B4: 8.01212	Sterimol/L: 15.364

Surface and Volume Properties
Accessible surface: 533.444	Positive charged surface: 359.042	Negative charged surface: 174.402	Volume: 281.125
Hydrophobic surface: 477.546	Hydrophilic surface: 55.898

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

MMs02337654
NCID-ZINC01710474