MMsINC Database Search


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

MMsINC code: MMs00584775

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCc1ccccc1)c2C

InChI:

InChI=1/C21H16O3/c1-14-19(23-13-15-7-3-2-4-8-15)12-11-17-16-9-5-6-10-18(16)21(22)24-20(14)17/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.015 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.67031	SlogP: 5.04002	Reactive groups: 0

Topological Properties
Globularity: 0.0374593	Sterimol/B1: 2.20671	Sterimol/B2: 3.21326	Sterimol/B3: 4.02815
Sterimol/B4: 6.68357	Sterimol/L: 18.3605

Surface and Volume Properties
Accessible surface: 563.803	Positive charged surface: 304.361	Negative charged surface: 249.46	Volume: 308.375
Hydrophobic surface: 506.904	Hydrophilic surface: 56.899

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.