MMsINC Database Search


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MMsINC code: MMs03932697

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1C=C(C(=O)c2c1cc(O)cc2O)c1cc(C=O)c(OC)c(O)c1

InChI:

InChI=1/C17H12O7/c1-23-17-9(6-18)2-8(3-13(17)21)11-7-24-14-5-10(19)4-12(20)15(14)16(11)22/h2-7,19-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.331 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.22992	SlogP: 2.2407	Reactive groups: 1

Topological Properties
Globularity: 0.0498923	Sterimol/B1: 2.38002	Sterimol/B2: 4.06233	Sterimol/B3: 4.10345
Sterimol/B4: 4.55162	Sterimol/L: 17.0079

Surface and Volume Properties
Accessible surface: 525.818	Positive charged surface: 336.703	Negative charged surface: 189.114	Volume: 281.25
Hydrophobic surface: 308.064	Hydrophilic surface: 217.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.