MMsINC Database Search


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MMsINC code: MMs03781958

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

O1C(C(O)C(=O)[O-])C(O)C(O)C1O

InChI:

InChI=1/C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0332 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.79112	SlogP: -4.4638	Reactive groups: 0

Topological Properties
Globularity: 0.197225	Sterimol/B1: 3.04435	Sterimol/B2: 3.2446	Sterimol/B3: 3.60884
Sterimol/B4: 5.36808	Sterimol/L: 10.1222

Surface and Volume Properties
Accessible surface: 344.355	Positive charged surface: 192.72	Negative charged surface: 151.636	Volume: 147.25
Hydrophobic surface: 76.4025	Hydrophilic surface: 267.9525

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs03781957
PUBCHEM-ZINC06523884