MMsINC Database Search


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

MMsINC code: MMs02188212

Type: Neutral
Formula: C₇H₁₀O₄

SMILES:

OC(=O)CCC(=O)\C=C(/O)\C

InChI:

InChI=1/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h4,8H,2-3H2,1H3,(H,10,11)/b5-4-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.98294 kcal/mol

Physical Properties
Molecular Weight: 158.153 g/mol	logS: 0.13117	SlogP: 0.8821	Reactive groups: 1

Topological Properties
Globularity: 0.02692	Sterimol/B1: 2.53258	Sterimol/B2: 2.54448	Sterimol/B3: 2.80188
Sterimol/B4: 3.84412	Sterimol/L: 12.998

Surface and Volume Properties
Accessible surface: 353.63	Positive charged surface: 211.792	Negative charged surface: 141.839	Volume: 146.375
Hydrophobic surface: 196.506	Hydrophilic surface: 157.124

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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