MMsINC Database Search


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MMsINC code: MMs00535070

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)CC)CC

InChI:

InChI=1/C16H19NO2/c1-4-13-15(12-9-7-6-8-10-12)14(11(3)17-13)16(18)19-5-2/h6-10,17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6896 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.79197	SlogP: 3.72919	Reactive groups: 0

Topological Properties
Globularity: 0.198763	Sterimol/B1: 2.10868	Sterimol/B2: 4.59002	Sterimol/B3: 5.33401
Sterimol/B4: 7.40668	Sterimol/L: 12.8923

Surface and Volume Properties
Accessible surface: 521.526	Positive charged surface: 341.963	Negative charged surface: 179.563	Volume: 268.5
Hydrophobic surface: 418.49	Hydrophilic surface: 103.036

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