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MMsINC code: MMs00319153

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(CC=C)c1ccc(cc1OC)C(O)=O

InChI:

InChI=1/C11H12O4/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h3-5,7H,1,6H2,2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6633 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.95127	SlogP: 1.9582	Reactive groups: 0

Topological Properties
Globularity: 0.0242909	Sterimol/B1: 2.48526	Sterimol/B2: 2.51219	Sterimol/B3: 2.71374
Sterimol/B4: 7.58844	Sterimol/L: 13.7757

Surface and Volume Properties
Accessible surface: 433.131	Positive charged surface: 278.337	Negative charged surface: 154.794	Volume: 200
Hydrophobic surface: 262.17	Hydrophilic surface: 170.961

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

MMs00319154
ASINEX-ZINC04219210