MMsINC Database Search


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MMsINC code: MMs00020418

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5452 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.28807	SlogP: 1.9771	Reactive groups: 0

Topological Properties
Globularity: 0.0114593	Sterimol/B1: 2.39424	Sterimol/B2: 2.41172	Sterimol/B3: 4.34379
Sterimol/B4: 4.42252	Sterimol/L: 15.6211

Surface and Volume Properties
Accessible surface: 466.232	Positive charged surface: 313.99	Negative charged surface: 152.242	Volume: 217.375
Hydrophobic surface: 341.195	Hydrophilic surface: 125.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.