MMsINC Database Search


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MMsINC code: MMs00796253

Type: Neutral
Formula: C₂₅H₁₄O₅

SMILES:

O1c2c(C=3OC4=C(C(C=3C1=O)c1ccccc1)C(Oc1c4cccc1)=O)cccc2

InChI:

InChI=1/C25H14O5/c26-24-20-19(14-8-2-1-3-9-14)21-23(16-11-5-7-13-18(16)29-25(21)27)30-22(20)15-10-4-6-12-17(15)28-24/h1-13,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.63 kcal/mol

Physical Properties
Molecular Weight: 394.382 g/mol	logS: -8.29558	SlogP: 4.461	Reactive groups: 0

Topological Properties
Globularity: 0.158415	Sterimol/B1: 2.79403	Sterimol/B2: 2.97303	Sterimol/B3: 5.41331
Sterimol/B4: 10.4075	Sterimol/L: 14.4101

Surface and Volume Properties
Accessible surface: 602.893	Positive charged surface: 312.297	Negative charged surface: 290.595	Volume: 355.75
Hydrophobic surface: 505.239	Hydrophilic surface: 97.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.