MMsINC Database Search


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MMsINC code: MMs03481995

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1c2c(C=CC1=O)c(c1c(occ1)c2OC)COC

InChI:

InChI=1/C14H12O5/c1-16-7-10-8-3-4-11(15)19-13(8)14(17-2)12-9(10)5-6-18-12/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7053 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -4.38291	SlogP: 2.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0403799	Sterimol/B1: 2.43914	Sterimol/B2: 3.03718	Sterimol/B3: 5.9025
Sterimol/B4: 6.21433	Sterimol/L: 13.1285

Surface and Volume Properties
Accessible surface: 458.793	Positive charged surface: 300.812	Negative charged surface: 153.091	Volume: 234.625
Hydrophobic surface: 365.531	Hydrophilic surface: 93.262

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

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Ions/Tautomers related molecules: no related molecules available.