MMsINC Database Search


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

MMsINC code: MMs02582705

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C20H16O3/c1-23-16-10-6-14(7-11-16)8-13-19(21)18-12-9-15-4-2-3-5-17(15)20(18)22/h2-13,22H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.321 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.52982	SlogP: 4.4501	Reactive groups: 1

Topological Properties
Globularity: 0.00263429	Sterimol/B1: 2.36894	Sterimol/B2: 2.38107	Sterimol/B3: 2.65129
Sterimol/B4: 6.43277	Sterimol/L: 18.649

Surface and Volume Properties
Accessible surface: 562.473	Positive charged surface: 318.957	Negative charged surface: 232.699	Volume: 299.75
Hydrophobic surface: 487.576	Hydrophilic surface: 74.897

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.