MMsINC Database Search


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MMsINC code: MMs00645730

Type: Neutral
Formula: C₂₅H₁₄O₆

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)C2=Cc3c(OC2=O)cccc3)=C1c1ccccc1

InChI:

InChI=1/C25H14O6/c26-21-17-11-5-7-13-20(17)29-22(15-8-2-1-3-9-15)23(21)31-25(28)18-14-16-10-4-6-12-19(16)30-24(18)27/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.532 kcal/mol

Physical Properties
Molecular Weight: 410.381 g/mol	logS: -8.12073	SlogP: 4.1763	Reactive groups: 1

Topological Properties
Globularity: 0.0812534	Sterimol/B1: 2.37257	Sterimol/B2: 3.8401	Sterimol/B3: 4.9215
Sterimol/B4: 9.2981	Sterimol/L: 18.4797

Surface and Volume Properties
Accessible surface: 651.712	Positive charged surface: 338.286	Negative charged surface: 313.425	Volume: 367.125
Hydrophobic surface: 538.001	Hydrophilic surface: 113.711

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.