MMsINC Database Search


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MMsINC code: MMs03402773

Type: Neutral
Formula: C₁₉H₁₉O₅+

SMILES:

[O+](CC)=C1C=C(Oc2c1ccc(OC)c2)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H18O5/c1-4-23-17-11-16(12-5-8-15(20)19(9-12)22-3)24-18-10-13(21-2)6-7-14(17)18/h5-11H,4H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.106 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -4.88817	SlogP: 3.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0125923	Sterimol/B1: 2.38305	Sterimol/B2: 2.41829	Sterimol/B3: 2.4332
Sterimol/B4: 10.8595	Sterimol/L: 15.543

Surface and Volume Properties
Accessible surface: 597.518	Positive charged surface: 434.99	Negative charged surface: 162.529	Volume: 313.25
Hydrophobic surface: 490.717	Hydrophilic surface: 106.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.