MMsINC Database Search


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MMsINC code: MMs03417353

Type: Neutral
Formula: C₁₈H₂₅NO₂

SMILES:

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

InChI:

InChI=1/C18H25NO2/c1-2-14-21-17-11-8-15(9-12-17)10-13-18(20)19-16-6-4-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,19,20)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.323 kcal/mol

Physical Properties
Molecular Weight: 287.403 g/mol	logS: -4.08733	SlogP: 3.9375	Reactive groups: 0

Topological Properties
Globularity: 0.0787436	Sterimol/B1: 2.07563	Sterimol/B2: 3.22672	Sterimol/B3: 4.53464
Sterimol/B4: 9.29353	Sterimol/L: 15.2578

Surface and Volume Properties
Accessible surface: 589.51	Positive charged surface: 426.58	Negative charged surface: 162.93	Volume: 304.125
Hydrophobic surface: 535.004	Hydrophilic surface: 54.506

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.