MMsINC Database Search


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MMsINC code: MMs00634213

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(ccc(O)c2O)C(C)=C(C)C1=O

InChI:

InChI=1/C11H10O4/c1-5-6(2)11(14)15-10-7(5)3-4-8(12)9(10)13/h3-4,12-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5129 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.39445	SlogP: 1.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0265924	Sterimol/B1: 2.19054	Sterimol/B2: 2.35296	Sterimol/B3: 2.4146
Sterimol/B4: 6.50489	Sterimol/L: 11.5446

Surface and Volume Properties
Accessible surface: 384.81	Positive charged surface: 228.329	Negative charged surface: 156.48	Volume: 184.25
Hydrophobic surface: 231.2	Hydrophilic surface: 153.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.