MMsINC Database Search


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

MMsINC code: MMs03105534

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

O(CCCCC)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C16H25NO3/c1-3-5-6-11-20-14-9-7-13(8-10-14)15(17)12-16(18)19-4-2/h7-10,15H,3-6,11-12,17H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9852 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -3.2769	SlogP: 3.3041	Reactive groups: 1

Topological Properties
Globularity: 0.0356303	Sterimol/B1: 2.76324	Sterimol/B2: 3.75559	Sterimol/B3: 3.95739
Sterimol/B4: 5.88549	Sterimol/L: 21.2341

Surface and Volume Properties
Accessible surface: 601.688	Positive charged surface: 435.492	Negative charged surface: 166.196	Volume: 294.75
Hydrophobic surface: 473.344	Hydrophilic surface: 128.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03105535
PUBCHEM-ZINC04237691