MMsINC Database Search


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MMsINC code: MMs02294030

Type: Neutral
Formula: C₈H₁₂O₄

SMILES:

OC(=O)CCCC\C=C\C(O)=O

InChI:

InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.07766 kcal/mol

Physical Properties
Molecular Weight: 172.18 g/mol	logS: -0.88232	SlogP: 1.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0463888	Sterimol/B1: 2.69246	Sterimol/B2: 2.88035	Sterimol/B3: 2.89413
Sterimol/B4: 3.36108	Sterimol/L: 14.9343

Surface and Volume Properties
Accessible surface: 390	Positive charged surface: 244.851	Negative charged surface: 145.149	Volume: 164.375
Hydrophobic surface: 178.414	Hydrophilic surface: 211.586

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

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Ions/Tautomers related molecules

MMs02294032
NCID-ZINC01655444