MMsINC Database Search


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MMsINC code: MMs00798843

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O(CCCCN1CCCCC1)c1ccccc1OCC=C

InChI:

InChI=1/C18H27NO2/c1-2-15-20-17-10-4-5-11-18(17)21-16-9-8-14-19-12-6-3-7-13-19/h2,4-5,10-11H,1,3,6-9,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5419 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -3.03745	SlogP: 3.8963	Reactive groups: 0

Topological Properties
Globularity: 0.0267237	Sterimol/B1: 2.47411	Sterimol/B2: 2.56284	Sterimol/B3: 3.85121
Sterimol/B4: 9.13303	Sterimol/L: 18.2718

Surface and Volume Properties
Accessible surface: 617.4	Positive charged surface: 456.475	Negative charged surface: 160.925	Volume: 316.25
Hydrophobic surface: 545.257	Hydrophilic surface: 72.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00798844
CHEMBRIDGE-ZINC04841617