MMsINC Database Search


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

MMsINC code: MMs00482524

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

O(C(=O)C(N)CCC(OCC)=O)CC

InChI:

InChI=1/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9342 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.83635	SlogP: 0.2201	Reactive groups: 1

Topological Properties
Globularity: 0.0416529	Sterimol/B1: 2.74865	Sterimol/B2: 3.1736	Sterimol/B3: 3.42049
Sterimol/B4: 5.36154	Sterimol/L: 15.6509

Surface and Volume Properties
Accessible surface: 457.95	Positive charged surface: 334.553	Negative charged surface: 123.397	Volume: 200.375
Hydrophobic surface: 287.508	Hydrophilic surface: 170.442

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.