MMsINC Database Search


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MMsINC code: MMs03007617

Type: Neutral
Formula: C₁₈H₁₄O₆

SMILES:

O1C2C(c3c1cc1OCOc1c3)COc1cc(OC(=O)C)ccc12

InChI:

InChI=1/C18H14O6/c1-9(19)23-10-2-3-11-14(4-10)20-7-13-12-5-16-17(22-8-21-16)6-15(12)24-18(11)13/h2-6,13,18H,7-8H2,1H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.409 kcal/mol

Physical Properties
Molecular Weight: 326.304 g/mol	logS: -3.76943	SlogP: 3.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0515001	Sterimol/B1: 2.53751	Sterimol/B2: 4.1415	Sterimol/B3: 4.40934
Sterimol/B4: 4.80164	Sterimol/L: 18.2847

Surface and Volume Properties
Accessible surface: 539.107	Positive charged surface: 347.955	Negative charged surface: 191.152	Volume: 284
Hydrophobic surface: 420.373	Hydrophilic surface: 118.734

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.