MMsINC Database Search


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

MMsINC code: MMs03955874

Type: Neutral
Formula: C₁₇H₃₁NO₃

SMILES:

OC(=O)CCCC(=O)NC1CCCCCCCCCCC1

InChI:

InChI=1/C17H31NO3/c19-16(13-10-14-17(20)21)18-15-11-8-6-4-2-1-3-5-7-9-12-15/h15H,1-14H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.152 kcal/mol

Physical Properties
Molecular Weight: 297.439 g/mol	logS: -4.28702	SlogP: 4.0308	Reactive groups: 0

Topological Properties
Globularity: 0.267109	Sterimol/B1: 2.55608	Sterimol/B2: 5.03863	Sterimol/B3: 5.05226
Sterimol/B4: 7.02876	Sterimol/L: 14.7086

Surface and Volume Properties
Accessible surface: 554.469	Positive charged surface: 400.413	Negative charged surface: 154.056	Volume: 315.875
Hydrophobic surface: 429.471	Hydrophilic surface: 124.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03955875
VITASM-ZINC04679704