MMsINC Database Search


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MMsINC code: MMs02469736

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C/C(=O)C=1C=CC=CC(=O)C=1O

InChI:

InChI=1/C19H18O6/c1-23-16-11-9-12(18(24-2)19(16)25-3)8-10-14(20)13-6-4-5-7-15(21)17(13)22/h4-11H,1-3H3,(H,21,22)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.153 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.02807	SlogP: 2.8019	Reactive groups: 1

Topological Properties
Globularity: 0.0642402	Sterimol/B1: 2.15167	Sterimol/B2: 3.00517	Sterimol/B3: 3.98379
Sterimol/B4: 8.87246	Sterimol/L: 16.5473

Surface and Volume Properties
Accessible surface: 579.191	Positive charged surface: 422.792	Negative charged surface: 156.399	Volume: 317.375
Hydrophobic surface: 484.806	Hydrophilic surface: 94.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.