MMsINC Database Search


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

MMsINC code: MMs02091411

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

O1c2c(ccc(O)c2)C(=C(c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.844 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -5.96403	SlogP: 4.08759	Reactive groups: 0

Topological Properties
Globularity: 0.107129	Sterimol/B1: 2.43122	Sterimol/B2: 3.3177	Sterimol/B3: 3.96627
Sterimol/B4: 8.92489	Sterimol/L: 14.8754

Surface and Volume Properties
Accessible surface: 529.91	Positive charged surface: 300.61	Negative charged surface: 229.299	Volume: 301
Hydrophobic surface: 423.98	Hydrophilic surface: 105.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.