MMsINC Database Search


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MMsINC code: MMs02209079

Type: Ionized
Formula: C₁₂H₁₆O₅-2

SMILES:

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

InChI:

InChI=1/C12H18O5/c1-3-6-12(9(2)13,7-4-10(14)15)8-5-11(16)17/h3H,1,4-8H2,2H3,(H,14,15)(H,16,17)/p-2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7927 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.2453	SlogP: -0.8019	Reactive groups: 0

Topological Properties
Globularity: 0.229812	Sterimol/B1: 2.2262	Sterimol/B2: 3.552	Sterimol/B3: 4.60792
Sterimol/B4: 8.22376	Sterimol/L: 12.8105

Surface and Volume Properties
Accessible surface: 446.909	Positive charged surface: 207.632	Negative charged surface: 239.278	Volume: 231.5
Hydrophobic surface: 192.028	Hydrophilic surface: 254.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs02209078
NANOSIN-ZINC04661302