MMsINC Database Search


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

MMsINC code: MMs02355260

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1Cc2c(c3OC(=O)Cc3c(OC)c2C)C1=O

InChI:

InChI=1/C12H10O5/c1-5-7-4-16-12(14)9(7)11-6(10(5)15-2)3-8(13)17-11/h3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7028 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.04163	SlogP: 1.40189	Reactive groups: 0

Topological Properties
Globularity: 0.0744248	Sterimol/B1: 2.36227	Sterimol/B2: 2.47902	Sterimol/B3: 3.03448
Sterimol/B4: 7.62393	Sterimol/L: 10.1199

Surface and Volume Properties
Accessible surface: 404.08	Positive charged surface: 267.387	Negative charged surface: 136.694	Volume: 201.75
Hydrophobic surface: 242.566	Hydrophilic surface: 161.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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.