MMsINC Database Search


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MMsINC code: MMs02460128

Type: Ionized
Formula: C₇H₉O₄-

SMILES:

O1C(=O)C(CC1C)(C(=O)[O-])C

InChI:

InChI=1/C7H10O4/c1-4-3-7(2,5(8)9)6(10)11-4/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-,7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.64619 kcal/mol

Physical Properties
Molecular Weight: 157.145 g/mol	logS: -0.89107	SlogP: -0.922	Reactive groups: 0

Topological Properties
Globularity: 0.270277	Sterimol/B1: 3.12112	Sterimol/B2: 3.44803	Sterimol/B3: 3.9244
Sterimol/B4: 4.2238	Sterimol/L: 9.30818

Surface and Volume Properties
Accessible surface: 314.641	Positive charged surface: 172.925	Negative charged surface: 141.716	Volume: 139.875
Hydrophobic surface: 150.671	Hydrophilic surface: 163.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02460127
NCID-ZINC05411073