MMsINC Database Search


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MMsINC code: MMs00738131

Type: Neutral
Formula: C₁₂H₆O₅

SMILES:

O1C2=C(C(O)=CC1=O)C(Oc1c2cccc1)=O

InChI:

InChI=1/C12H6O5/c13-7-5-9(14)17-11-6-3-1-2-4-8(6)16-12(15)10(7)11/h1-5,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8085 kcal/mol

Physical Properties
Molecular Weight: 230.175 g/mol	logS: -3.90326	SlogP: 1.3154	Reactive groups: 0

Topological Properties
Globularity: 0.00596145	Sterimol/B1: 2.21585	Sterimol/B2: 2.46681	Sterimol/B3: 3.55387
Sterimol/B4: 5.81641	Sterimol/L: 12.06

Surface and Volume Properties
Accessible surface: 387.168	Positive charged surface: 197.042	Negative charged surface: 190.126	Volume: 188.75
Hydrophobic surface: 230.178	Hydrophilic surface: 156.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.