MMsINC Database Search


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

MMsINC code: MMs00910030

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCCCC)cc1)C1CCCCC1

InChI:

InChI=1/C19H27NO3/c1-2-3-5-10-18(21)20-16-13-11-15(12-14-16)19(22)23-17-8-6-4-7-9-17/h11-14,17H,2-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7534 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -5.19463	SlogP: 4.6949	Reactive groups: 0

Topological Properties
Globularity: 0.0195908	Sterimol/B1: 2.80838	Sterimol/B2: 3.17738	Sterimol/B3: 3.24439
Sterimol/B4: 6.538	Sterimol/L: 21.4506

Surface and Volume Properties
Accessible surface: 637.858	Positive charged surface: 465.995	Negative charged surface: 171.864	Volume: 331.375
Hydrophobic surface: 543.271	Hydrophilic surface: 94.587

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.