MMsINC Database Search


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MMsINC code: MMs02232782

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1c2c(cc(OC)c(O)c2OC)C=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.328 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.50981	SlogP: 1.3416	Reactive groups: 0

Topological Properties
Globularity: 0.0519685	Sterimol/B1: 2.42494	Sterimol/B2: 2.86675	Sterimol/B3: 5.15338
Sterimol/B4: 5.1626	Sterimol/L: 12.0621

Surface and Volume Properties
Accessible surface: 415.225	Positive charged surface: 293.427	Negative charged surface: 121.798	Volume: 193.875
Hydrophobic surface: 294.464	Hydrophilic surface: 120.761

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.