MMsINC Database Search


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MMsINC code: MMs02384691

Type: Neutral
Formula: C₇H₁₆O₆

SMILES:

OC(C(O)C(O)CO)C(O)C(O)C

InChI:

InChI=1/C7H16O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3-13H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3739 kcal/mol

Physical Properties
Molecular Weight: 196.199 g/mol	logS: 1.29749	SlogP: -3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0900686	Sterimol/B1: 2.47506	Sterimol/B2: 3.43881	Sterimol/B3: 3.51255
Sterimol/B4: 3.84562	Sterimol/L: 13.1454

Surface and Volume Properties
Accessible surface: 382.606	Positive charged surface: 272.779	Negative charged surface: 109.827	Volume: 178
Hydrophobic surface: 152.219	Hydrophilic surface: 230.387

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.