MMsINC Database Search


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MMsINC code: MMs02662939

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

O1C=C(C=CC1=O)C(Oc1cc2OC(=O)C=C(c2cc1)C)=O

InChI:

InChI=1/C16H10O6/c1-9-6-15(18)22-13-7-11(3-4-12(9)13)21-16(19)10-2-5-14(17)20-8-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4275 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -5.11276	SlogP: 1.9112	Reactive groups: 0

Topological Properties
Globularity: 0.0411492	Sterimol/B1: 2.70033	Sterimol/B2: 3.31807	Sterimol/B3: 3.58285
Sterimol/B4: 6.37915	Sterimol/L: 16.839

Surface and Volume Properties
Accessible surface: 507.421	Positive charged surface: 242.017	Negative charged surface: 265.404	Volume: 256.125
Hydrophobic surface: 340.181	Hydrophilic surface: 167.24

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.