MMsINC Database Search


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MMsINC code: MMs03147264

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

Oc1c2c(Cc3c(C2=O)c(O)cc(O)c3)cc2c1c(cc(O)c2)C

InChI:

InChI=1/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.45 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -4.83257	SlogP: 3.10579	Reactive groups: 0

Topological Properties
Globularity: 0.0239328	Sterimol/B1: 2.22203	Sterimol/B2: 2.51945	Sterimol/B3: 3.26417
Sterimol/B4: 6.84616	Sterimol/L: 15.4736

Surface and Volume Properties
Accessible surface: 517.008	Positive charged surface: 320.403	Negative charged surface: 186.316	Volume: 286.125
Hydrophobic surface: 321.411	Hydrophilic surface: 195.597

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.