MMsINC Database Search


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MMsINC code: MMs02676345

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C3=C(C(=O)CC3)C1=O)c(OC)cc1OC3OCCC3c12

InChI:

InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7706 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.56738	SlogP: 1.9531	Reactive groups: 1

Topological Properties
Globularity: 0.0616798	Sterimol/B1: 2.01506	Sterimol/B2: 3.03197	Sterimol/B3: 3.71189
Sterimol/B4: 9.23402	Sterimol/L: 13.8105

Surface and Volume Properties
Accessible surface: 500.875	Positive charged surface: 357.681	Negative charged surface: 143.193	Volume: 270.375
Hydrophobic surface: 361.974	Hydrophilic surface: 138.901

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.