MMsINC Database Search


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

MMsINC code: MMs00107608

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

OC(=O)c1ccccc1C(=O)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5282 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -6.32435	SlogP: 4.18697	Reactive groups: 0

Topological Properties
Globularity: 0.0972918	Sterimol/B1: 3.51992	Sterimol/B2: 3.96197	Sterimol/B3: 5.05398
Sterimol/B4: 5.08058	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 540.978	Positive charged surface: 289.478	Negative charged surface: 240.937	Volume: 299.875
Hydrophobic surface: 436.557	Hydrophilic surface: 104.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00107609
ASINEX-ZINC00282239