MMsINC Database Search


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

MMsINC code: MMs00605574

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H16O4/c1-3-12-4-6-13(7-5-12)22-17-11-21-16-10-14(20-2)8-9-15(16)18(17)19/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6545 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -5.34005	SlogP: 3.75307	Reactive groups: 1

Topological Properties
Globularity: 0.0335558	Sterimol/B1: 3.61324	Sterimol/B2: 3.64224	Sterimol/B3: 3.7819
Sterimol/B4: 4.7842	Sterimol/L: 18.9648

Surface and Volume Properties
Accessible surface: 545.3	Positive charged surface: 339.967	Negative charged surface: 205.334	Volume: 285.75
Hydrophobic surface: 469.989	Hydrophilic surface: 75.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.