MMsINC Database Search


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

MMsINC code: MMs03681629

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1cc(ccc1)CC(N)C(OCC)=O

InChI:

InChI=1/C13H19NO3/c1-3-16-11-7-5-6-10(8-11)9-12(14)13(15)17-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1101 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.22424	SlogP: 1.51817	Reactive groups: 0

Topological Properties
Globularity: 0.040243	Sterimol/B1: 2.08869	Sterimol/B2: 3.10378	Sterimol/B3: 3.20492
Sterimol/B4: 7.10606	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 509.432	Positive charged surface: 356.95	Negative charged surface: 152.482	Volume: 244.5
Hydrophobic surface: 373.739	Hydrophilic surface: 135.693

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: no related molecules available.