MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02562324

Type: Neutral
Formula: C₁₈H₂₇NO₃

SMILES:

O(CC)c1cc(ccc1OCC)\C=C\C(=O)NCCCCC

InChI:

InChI=1/C18H27NO3/c1-4-7-8-13-19-18(20)12-10-15-9-11-16(21-5-2)17(14-15)22-6-3/h9-12,14H,4-8,13H2,1-3H3,(H,19,20)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1678 kcal/mol

Physical Properties
Molecular Weight: 305.418 g/mol	logS: -4.35143	SlogP: 3.8036	Reactive groups: 0

Topological Properties
Globularity: 0.00916075	Sterimol/B1: 2.37545	Sterimol/B2: 2.3762	Sterimol/B3: 5.65473
Sterimol/B4: 6.23419	Sterimol/L: 20.5929

Surface and Volume Properties
Accessible surface: 662.416	Positive charged surface: 477.496	Negative charged surface: 184.92	Volume: 326.625
Hydrophobic surface: 529.947	Hydrophilic surface: 132.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.