MMsINC Database Search


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MMsINC code: MMs03247491

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(cc3C=CC(Oc3c2)=O)C(O)C1C(O)(C)C

InChI:

InChI=1/C14H14O5/c1-14(2,17)13-12(16)8-5-7-3-4-11(15)18-9(7)6-10(8)19-13/h3-6,12-13,16-17H,1-2H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.217 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.19312	SlogP: 1.2796	Reactive groups: 0

Topological Properties
Globularity: 0.0445489	Sterimol/B1: 2.62935	Sterimol/B2: 2.89772	Sterimol/B3: 3.55792
Sterimol/B4: 5.2836	Sterimol/L: 14.2585

Surface and Volume Properties
Accessible surface: 456.249	Positive charged surface: 279.28	Negative charged surface: 176.968	Volume: 233.5
Hydrophobic surface: 290.183	Hydrophilic surface: 166.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.