MMsINC Database Search


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MMsINC code: MMs02405565

Type: Neutral
Formula: C₉H₁₆O₅

SMILES:

O1C2OC(OC2C(O)C1C(O)C)(C)C

InChI:

InChI=1/C9H16O5/c1-4(10)6-5(11)7-8(12-6)14-9(2,3)13-7/h4-8,10-11H,1-3H3/t4-,5+,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2467 kcal/mol

Physical Properties
Molecular Weight: 204.222 g/mol	logS: -0.82938	SlogP: -0.3955	Reactive groups: 0

Topological Properties
Globularity: 0.132233	Sterimol/B1: 2.18852	Sterimol/B2: 2.65675	Sterimol/B3: 4.16939
Sterimol/B4: 5.06057	Sterimol/L: 11.6667

Surface and Volume Properties
Accessible surface: 401.157	Positive charged surface: 280.832	Negative charged surface: 120.325	Volume: 188.25
Hydrophobic surface: 210.429	Hydrophilic surface: 190.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.