MMsINC Database Search


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MMsINC code: MMs01738384

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(OC)c(OC)c1OC

InChI:

InChI=1/C18H16O6/c1-21-13-7-4-10(17(22-2)18(13)23-3)8-15-16(20)12-6-5-11(19)9-14(12)24-15/h4-9,19H,1-3H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.28 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0473919	Sterimol/B1: 1.969	Sterimol/B2: 3.3156	Sterimol/B3: 3.33102
Sterimol/B4: 8.67369	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 563.702	Positive charged surface: 417.552	Negative charged surface: 146.15	Volume: 302.5
Hydrophobic surface: 472.663	Hydrophilic surface: 91.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.