MMsINC Database Search


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

MMsINC code: MMs01879379

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1c2cc(OC)ccc2C=C(c2ccc(OC)cc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.429 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.69963	SlogP: 3.172	Reactive groups: 0

Topological Properties
Globularity: 0.0595832	Sterimol/B1: 3.20706	Sterimol/B2: 3.61042	Sterimol/B3: 4.47532
Sterimol/B4: 5.98273	Sterimol/L: 18.4045

Surface and Volume Properties
Accessible surface: 560.678	Positive charged surface: 402.342	Negative charged surface: 158.336	Volume: 291.5
Hydrophobic surface: 484.266	Hydrophilic surface: 76.412

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.