MMsINC Database Search


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MMsINC code: MMs00288032

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

Oc1c(cc(cc1C=O)C(OCC)=O)C=O

InChI:

InChI=1/C11H10O5/c1-2-16-11(15)7-3-8(5-12)10(14)9(4-7)6-13/h3-6,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7873 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -1.74409	SlogP: 1.1939	Reactive groups: 1

Topological Properties
Globularity: 0.0147897	Sterimol/B1: 2.3824	Sterimol/B2: 2.38533	Sterimol/B3: 4.75171
Sterimol/B4: 5.45112	Sterimol/L: 13.2348

Surface and Volume Properties
Accessible surface: 425.428	Positive charged surface: 273.437	Negative charged surface: 151.991	Volume: 200.375
Hydrophobic surface: 206.896	Hydrophilic surface: 218.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.