MMsINC Database Search


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MMsINC code: MMs03493615

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C3=C(C(O)CC3O)C1=O)c(OC)cc1OC3OC=CC3c12

InChI:

InChI=1/C17H14O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-8,17-19H,4H2,1H3/t6-,7+,8+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.474 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.2179	SlogP: 0.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0771936	Sterimol/B1: 2.10169	Sterimol/B2: 3.1456	Sterimol/B3: 3.84016
Sterimol/B4: 9.29907	Sterimol/L: 13.2092

Surface and Volume Properties
Accessible surface: 508.071	Positive charged surface: 343.603	Negative charged surface: 164.468	Volume: 277
Hydrophobic surface: 325.7	Hydrophilic surface: 182.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.