MMsINC Database Search


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MMsINC code: MMs02452539

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O1C(CO)C(O)C(O)C1Oc1ccccc1

InChI:

InChI=1/C11H14O5/c12-6-8-9(13)10(14)11(16-8)15-7-4-2-1-3-5-7/h1-5,8-14H,6H2/t8-,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.852 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -0.99985	SlogP: -0.4956	Reactive groups: 0

Topological Properties
Globularity: 0.0948714	Sterimol/B1: 3.08451	Sterimol/B2: 3.12421	Sterimol/B3: 3.95493
Sterimol/B4: 5.23843	Sterimol/L: 12.2925

Surface and Volume Properties
Accessible surface: 438.658	Positive charged surface: 297.797	Negative charged surface: 140.861	Volume: 205.375
Hydrophobic surface: 298.517	Hydrophilic surface: 140.141

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.