MMsINC Database Search


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MMsINC code: MMs03207777

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

Oc1c(C(=O)C\C=C\C)c(O)ccc1O

InChI:

InChI=1/C11H12O4/c1-2-3-4-7(12)10-8(13)5-6-9(14)11(10)15/h2-3,5-6,13-15H,4H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1014 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.62594	SlogP: 1.9523	Reactive groups: 0

Topological Properties
Globularity: 0.0342268	Sterimol/B1: 2.28571	Sterimol/B2: 3.09761	Sterimol/B3: 3.75433
Sterimol/B4: 4.56087	Sterimol/L: 13.458

Surface and Volume Properties
Accessible surface: 419.437	Positive charged surface: 272.761	Negative charged surface: 146.676	Volume: 193.625
Hydrophobic surface: 245.962	Hydrophilic surface: 173.475

Pharmacophoric Properties
Hydrogen bond donors: 3	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.