MMsINC Database Search


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MMsINC code: MMs03759694

Type: Ionized
Formula: C₇H₁₁O₇-

SMILES:

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

InChI:

InChI=1/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7021 kcal/mol

Physical Properties
Molecular Weight: 207.158 g/mol	logS: 0.44594	SlogP: -3.8097	Reactive groups: 0

Topological Properties
Globularity: 0.163135	Sterimol/B1: 2.73181	Sterimol/B2: 3.46691	Sterimol/B3: 3.82629
Sterimol/B4: 5.49565	Sterimol/L: 9.9132

Surface and Volume Properties
Accessible surface: 362.224	Positive charged surface: 230.891	Negative charged surface: 131.333	Volume: 165.625
Hydrophobic surface: 143.513	Hydrophilic surface: 218.711

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03759693
PUBCHEM-ZINC06483313