MMsINC Database Search


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MMsINC code: MMs02286322

Type: Neutral
Formula: C₁₉H₁₄O₇

SMILES:

O1CC=2Oc3c(cc4OCOc4c3)C(C=2C1=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C19H14O7/c1-22-13-4-9(2-3-11(13)20)17-10-5-14-15(25-8-24-14)6-12(10)26-16-7-23-19(21)18(16)17/h2-6,17,20H,7-8H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0611 kcal/mol

Physical Properties
Molecular Weight: 354.314 g/mol	logS: -4.3633	SlogP: 2.4647	Reactive groups: 0

Topological Properties
Globularity: 0.216215	Sterimol/B1: 2.10006	Sterimol/B2: 3.47865	Sterimol/B3: 6.3748
Sterimol/B4: 8.16486	Sterimol/L: 13.2389

Surface and Volume Properties
Accessible surface: 550.388	Positive charged surface: 378.517	Negative charged surface: 171.87	Volume: 302.375
Hydrophobic surface: 358.578	Hydrophilic surface: 191.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.