MMsINC Database Search


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MMsINC code: MMs03191300

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O(C)c1c2c(cc(O)c1CO)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6654 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.34445	SlogP: 1.9349	Reactive groups: 0

Topological Properties
Globularity: 0.0292317	Sterimol/B1: 2.19329	Sterimol/B2: 2.51539	Sterimol/B3: 3.41703
Sterimol/B4: 7.31987	Sterimol/L: 14.263

Surface and Volume Properties
Accessible surface: 468.412	Positive charged surface: 303.655	Negative charged surface: 164.758	Volume: 252.25
Hydrophobic surface: 309.571	Hydrophilic surface: 158.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.