MMsINC Database Search


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

MMsINC code: MMs00016182

Type: Neutral
Formula: C₂₀H₁₂O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.495 kcal/mol

Physical Properties
Molecular Weight: 332.311 g/mol	logS: -5.3356	SlogP: 3.12479	Reactive groups: 1

Topological Properties
Globularity: 0.216854	Sterimol/B1: 2.39325	Sterimol/B2: 2.46217	Sterimol/B3: 6.72291
Sterimol/B4: 9.58059	Sterimol/L: 12.6431

Surface and Volume Properties
Accessible surface: 525.298	Positive charged surface: 285.539	Negative charged surface: 237.499	Volume: 296.125
Hydrophobic surface: 352.325	Hydrophilic surface: 172.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00016183
ACROSORGANICS-ZINC03872582