MMsINC Database Search


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MMsINC code: MMs03495518

Type: Ionized
Formula: C₁₀H₁₂O₄-2

SMILES:

O=C([O-])\C=C\C(CC\C=C\C(=O)[O-])C

InChI:

InChI=1/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8H,2,4H2,1H3,(H,11,12)(H,13,14)/p-2/b5-3+,7-6+/t8-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3181 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -2.53594	SlogP: -0.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0866327	Sterimol/B1: 2.09947	Sterimol/B2: 3.06777	Sterimol/B3: 3.16145
Sterimol/B4: 5.6982	Sterimol/L: 14.8352

Surface and Volume Properties
Accessible surface: 426.865	Positive charged surface: 216.533	Negative charged surface: 210.332	Volume: 191.375
Hydrophobic surface: 173.58	Hydrophilic surface: 253.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs03495517
PUBCHEM-ZINC06020437