MMsINC Database Search


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MMsINC code: MMs00700447

Type: Neutral
Formula: C₂₀H₁₄O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(C)C=2C(Oc3c(cccc3)C=2O)=O)C1=O

InChI:

InChI=1/C20H14O6/c1-10(15-17(21)11-6-2-4-8-13(11)25-19(15)23)16-18(22)12-7-3-5-9-14(12)26-20(16)24/h2-10,21-22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.457 kcal/mol

Physical Properties
Molecular Weight: 350.326 g/mol	logS: -5.71594	SlogP: 3.3991	Reactive groups: 0

Topological Properties
Globularity: 0.132846	Sterimol/B1: 2.22007	Sterimol/B2: 3.71559	Sterimol/B3: 4.66409
Sterimol/B4: 6.7475	Sterimol/L: 15.9552

Surface and Volume Properties
Accessible surface: 541.552	Positive charged surface: 306.975	Negative charged surface: 234.578	Volume: 305.5
Hydrophobic surface: 391.101	Hydrophilic surface: 150.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.