MMsINC Database Search


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MMsINC code: MMs03219255

Type: Neutral
Formula: C₂₁H₁₄O₈

SMILES:

O1C2Oc3cc(OC(=O)C)c4c(Oc5c(C4=O)c(OC(=O)C)ccc5)c3C2C=C1

InChI:

InChI=1/C21H14O8/c1-9(22)26-12-4-3-5-13-17(12)19(24)18-15(27-10(2)23)8-14-16(20(18)28-13)11-6-7-25-21(11)29-14/h3-8,11,21H,1-2H3/t11-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.57 kcal/mol

Physical Properties
Molecular Weight: 394.335 g/mol	logS: -5.14549	SlogP: 3.2199	Reactive groups: 0

Topological Properties
Globularity: 0.0340466	Sterimol/B1: 2.97719	Sterimol/B2: 3.24183	Sterimol/B3: 6.5684
Sterimol/B4: 6.58397	Sterimol/L: 15.7303

Surface and Volume Properties
Accessible surface: 576.964	Positive charged surface: 322.683	Negative charged surface: 254.28	Volume: 334.625
Hydrophobic surface: 432.271	Hydrophilic surface: 144.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.