MMsINC Database Search


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MMsINC code: MMs03481071

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(CC)c1cc(ccc1OC)\C=C/C(O)=O

InChI:

InChI=1/C12H14O4/c1-3-16-11-8-9(5-7-12(13)14)4-6-10(11)15-2/h4-8H,3H2,1-2H3,(H,13,14)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7074 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.28807	SlogP: 2.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0783093	Sterimol/B1: 2.58714	Sterimol/B2: 2.7734	Sterimol/B3: 3.41933
Sterimol/B4: 7.53708	Sterimol/L: 12.9706

Surface and Volume Properties
Accessible surface: 448.382	Positive charged surface: 318.189	Negative charged surface: 130.193	Volume: 215
Hydrophobic surface: 331.772	Hydrophilic surface: 116.61

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.