MMsINC Database Search


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MMsINC code: MMs02285749

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C(\OC)/C(O)=O

InChI:

InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-7H,1-2H3,(H,12,13)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1142 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.99689	SlogP: 1.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0587526	Sterimol/B1: 2.67631	Sterimol/B2: 3.10328	Sterimol/B3: 3.13719
Sterimol/B4: 4.82525	Sterimol/L: 14.0891

Surface and Volume Properties
Accessible surface: 410.152	Positive charged surface: 294.448	Negative charged surface: 115.704	Volume: 196.5
Hydrophobic surface: 311.68	Hydrophilic surface: 98.472

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: no related molecules available.