MMsINC Database Search


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MMsINC code: MMs02467985

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

O1c2c(cc3OCOc3c2)C(CC1=O)c1cc2OCOc2cc1

InChI:

InChI=1/C17H12O6/c18-17-5-10(9-1-2-12-14(3-9)20-7-19-12)11-4-15-16(22-8-21-15)6-13(11)23-17/h1-4,6,10H,5,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.635 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -3.76123	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.106099	Sterimol/B1: 2.97446	Sterimol/B2: 4.71244	Sterimol/B3: 5.75626
Sterimol/B4: 5.91795	Sterimol/L: 13.8005

Surface and Volume Properties
Accessible surface: 497.88	Positive charged surface: 319.327	Negative charged surface: 178.553	Volume: 265.25
Hydrophobic surface: 322.42	Hydrophilic surface: 175.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.