MMsINC Database Search


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MMsINC code: MMs00019396

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.892 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.69963	SlogP: 3.3286	Reactive groups: 1

Topological Properties
Globularity: 0.0343754	Sterimol/B1: 2.23077	Sterimol/B2: 2.70264	Sterimol/B3: 3.77012
Sterimol/B4: 9.17702	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 550.564	Positive charged surface: 397.426	Negative charged surface: 153.138	Volume: 292.75
Hydrophobic surface: 503.702	Hydrophilic surface: 46.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.