MMsINC Database Search


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

MMsINC code: MMs00025690

Type: Neutral
Formula: C₉H₁₅NO₃

SMILES:

O(C(=O)C(N=C=O)CC(C)C)CC

InChI:

InChI=1/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5968 kcal/mol

Physical Properties
Molecular Weight: 185.223 g/mol	logS: -1.78613	SlogP: 1.3	Reactive groups: 1

Topological Properties
Globularity: 0.132127	Sterimol/B1: 2.79296	Sterimol/B2: 2.93335	Sterimol/B3: 3.89992
Sterimol/B4: 6.6205	Sterimol/L: 12.5072

Surface and Volume Properties
Accessible surface: 421.536	Positive charged surface: 279.968	Negative charged surface: 141.568	Volume: 188.25
Hydrophobic surface: 241.781	Hydrophilic surface: 179.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.