MMsINC Database Search


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MMsINC code: MMs03493581

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O1c2c(C3=C(C(=O)CC3)C1=O)c(OC)cc1OC3OC4OC4C3c12

InChI:

InChI=1/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.892 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -3.53782	SlogP: 1.2879	Reactive groups: 1

Topological Properties
Globularity: 0.0632576	Sterimol/B1: 2.03395	Sterimol/B2: 3.11864	Sterimol/B3: 3.74735
Sterimol/B4: 9.30678	Sterimol/L: 13.4229

Surface and Volume Properties
Accessible surface: 499.896	Positive charged surface: 327.645	Negative charged surface: 172.251	Volume: 271.25
Hydrophobic surface: 335.699	Hydrophilic surface: 164.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.