MMsINC Database Search


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MMsINC code: MMs00007758

Type: Neutral
Formula: C₁₁H₈O₅

SMILES:

OC1=CC=Cc2c(C1=O)c(O)c(O)c(O)c2

InChI:

InChI=1/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.501 kcal/mol

Physical Properties
Molecular Weight: 220.18 g/mol	logS: -1.41206	SlogP: 1.4548	Reactive groups: 1

Topological Properties
Globularity: 0.0096829	Sterimol/B1: 2.097	Sterimol/B2: 2.418	Sterimol/B3: 2.75575
Sterimol/B4: 6.01767	Sterimol/L: 11.1881

Surface and Volume Properties
Accessible surface: 377.248	Positive charged surface: 224.941	Negative charged surface: 152.308	Volume: 184.375
Hydrophobic surface: 174.438	Hydrophilic surface: 202.81

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.