MMsINC Database Search


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MMsINC code: MMs03202143

Type: Neutral
Formula: C₈H₁₀O₄

SMILES:

O=C1CCCCC1C(=O)C(O)=O

InChI:

InChI=1/C8H10O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h5H,1-4H2,(H,11,12)/t5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8684 kcal/mol

Physical Properties
Molecular Weight: 170.164 g/mol	logS: -0.95508	SlogP: 0.3994	Reactive groups: 0

Topological Properties
Globularity: 0.121073	Sterimol/B1: 2.55803	Sterimol/B2: 2.75696	Sterimol/B3: 3.49763
Sterimol/B4: 4.79323	Sterimol/L: 11.2419

Surface and Volume Properties
Accessible surface: 339.035	Positive charged surface: 206.35	Negative charged surface: 132.685	Volume: 150.125
Hydrophobic surface: 179.8	Hydrophilic surface: 159.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs03202145
PUBCHEM-ZINC05114070