MMsINC Database Search


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MMsINC code: MMs00042504

Type: Neutral
Formula: C₁₁H₈O₅

SMILES:

O1c2c(C=C(C(O)=O)C1=O)cccc2OC

InChI:

InChI=1/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0475 kcal/mol

Physical Properties
Molecular Weight: 220.18 g/mol	logS: -2.82681	SlogP: 1.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0113503	Sterimol/B1: 2.31133	Sterimol/B2: 2.48616	Sterimol/B3: 2.62082
Sterimol/B4: 6.09753	Sterimol/L: 12.5941

Surface and Volume Properties
Accessible surface: 402.261	Positive charged surface: 246.229	Negative charged surface: 156.032	Volume: 188.125
Hydrophobic surface: 241.193	Hydrophilic surface: 161.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00042505
APOLLO-ZINC00084532