MMsINC Database Search


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MMsINC code: MMs00521870

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O1C2=C(C(CC1=O)c1cc(OC)c(O)cc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C19H14O6/c1-23-15-8-10(6-7-13(15)20)12-9-16(21)25-18-11-4-2-3-5-14(11)24-19(22)17(12)18/h2-8,12,20H,9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.046 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.99764	SlogP: 2.7616	Reactive groups: 0

Topological Properties
Globularity: 0.129706	Sterimol/B1: 2.07657	Sterimol/B2: 4.42948	Sterimol/B3: 6.17101
Sterimol/B4: 6.55424	Sterimol/L: 15.414

Surface and Volume Properties
Accessible surface: 537.79	Positive charged surface: 334.224	Negative charged surface: 203.566	Volume: 295.75
Hydrophobic surface: 382.528	Hydrophilic surface: 155.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.