MMsINC Database Search


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

MMsINC code: MMs02380552

Type: Neutral
Formula: C₉H₁₉NO₄

SMILES:

OC1C(O)CN(OCCCC)CC1O

InChI:

InChI=1/C9H19NO4/c1-2-3-4-14-10-5-7(11)9(13)8(12)6-10/h7-9,11-13H,2-6H2,1H3/t7-,8+,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.41 kcal/mol

Physical Properties
Molecular Weight: 205.254 g/mol	logS: -0.09147	SlogP: -0.8836	Reactive groups: 1

Topological Properties
Globularity: 0.0535441	Sterimol/B1: 2.92403	Sterimol/B2: 2.97287	Sterimol/B3: 4.45922
Sterimol/B4: 4.64645	Sterimol/L: 14.4993

Surface and Volume Properties
Accessible surface: 445.147	Positive charged surface: 354.778	Negative charged surface: 90.369	Volume: 202.125
Hydrophobic surface: 285.532	Hydrophilic surface: 159.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.