MMsINC Database Search


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

MMsINC code: MMs00014813

Type: Neutral
Formula: C₁₁H₁₇NO₃

SMILES:

O(C)c1cc(N(CCO)CCO)ccc1

InChI:

InChI=1/C11H17NO3/c1-15-11-4-2-3-10(9-11)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7195 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -0.95759	SlogP: 0.4862	Reactive groups: 0

Topological Properties
Globularity: 0.127644	Sterimol/B1: 3.15263	Sterimol/B2: 3.78881	Sterimol/B3: 4.26969
Sterimol/B4: 4.81918	Sterimol/L: 11.9916

Surface and Volume Properties
Accessible surface: 432.45	Positive charged surface: 349.986	Negative charged surface: 82.4645	Volume: 214.25
Hydrophobic surface: 321.781	Hydrophilic surface: 110.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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.