MMsINC Database Search


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MMsINC code: MMs03461197

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O(CC)c1ccc(cc1)\C=C/C(=O)NC1CCCCC1

InChI:

InChI=1/C17H23NO2/c1-2-20-16-11-8-14(9-12-16)10-13-17(19)18-15-6-4-3-5-7-15/h8-13,15H,2-7H2,1H3,(H,18,19)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4692 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.88556	SlogP: 3.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0853334	Sterimol/B1: 2.36184	Sterimol/B2: 3.64066	Sterimol/B3: 4.04525
Sterimol/B4: 8.80787	Sterimol/L: 15.1164

Surface and Volume Properties
Accessible surface: 559.78	Positive charged surface: 401.112	Negative charged surface: 158.668	Volume: 288.5
Hydrophobic surface: 505.016	Hydrophilic surface: 54.764

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.