MMsINC Database Search


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MMsINC code: MMs02331266

Type: Ionized
Formula: C₈H₁₁O₇-

SMILES:

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

InChI:

InChI=1/C8H12O7/c1-14-6(11)4-8(13,3-5(9)10)7(12)15-2/h13H,3-4H2,1-2H3,(H,9,10)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.59955 kcal/mol

Physical Properties
Molecular Weight: 219.169 g/mol	logS: -0.22447	SlogP: -2.4064	Reactive groups: 1

Topological Properties
Globularity: 0.159261	Sterimol/B1: 3.10259	Sterimol/B2: 3.85835	Sterimol/B3: 4.25902
Sterimol/B4: 5.03534	Sterimol/L: 12.0115

Surface and Volume Properties
Accessible surface: 401.375	Positive charged surface: 267.081	Negative charged surface: 134.294	Volume: 182.125
Hydrophobic surface: 239.751	Hydrophilic surface: 161.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02331265
NCID-ZINC01701814