MMsINC Database Search


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MMsINC code: MMs03078624

Type: Neutral
Formula: C₁₃H₁₈O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1)CO

InChI:

InChI=1/C13H18O7/c14-5-7-2-1-3-8(4-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10+,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6509 kcal/mol

Physical Properties
Molecular Weight: 286.28 g/mol	logS: -0.56833	SlogP: -1.376	Reactive groups: 0

Topological Properties
Globularity: 0.0725676	Sterimol/B1: 2.12587	Sterimol/B2: 3.99341	Sterimol/B3: 4.43116
Sterimol/B4: 6.26689	Sterimol/L: 14.0691

Surface and Volume Properties
Accessible surface: 502.804	Positive charged surface: 361.28	Negative charged surface: 141.524	Volume: 251.125
Hydrophobic surface: 267.066	Hydrophilic surface: 235.738

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.