MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01787088

Type: Neutral
Formula: C₁₉H₁₂O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4C)=O)C1=O)cccc2

InChI:

InChI=1/C19H12O5/c1-10-15(20)7-6-12-13(9-17(21)24-18(10)12)14-8-11-4-2-3-5-16(11)23-19(14)22/h2-9,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.577 kcal/mol

Physical Properties
Molecular Weight: 320.3 g/mol	logS: -5.76916	SlogP: 3.00562	Reactive groups: 0

Topological Properties
Globularity: 0.0589138	Sterimol/B1: 3.24419	Sterimol/B2: 3.82136	Sterimol/B3: 4.99569
Sterimol/B4: 5.29801	Sterimol/L: 15.7813

Surface and Volume Properties
Accessible surface: 525.915	Positive charged surface: 285.122	Negative charged surface: 240.792	Volume: 283.75
Hydrophobic surface: 375.081	Hydrophilic surface: 150.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.