MMsINC Database Search


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MMsINC code: MMs00375932

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2cc(O)c(cc2CC1C(C)=C)\C=C\C(O)=O

InChI:

InChI=1/C14H14O4/c1-8(2)12-6-10-5-9(3-4-14(16)17)11(15)7-13(10)18-12/h3-5,7,12,15H,1,6H2,2H3,(H,16,17)/b4-3+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9457 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.24558	SlogP: 2.36957	Reactive groups: 0

Topological Properties
Globularity: 0.0541339	Sterimol/B1: 1.969	Sterimol/B2: 3.80664	Sterimol/B3: 4.8283
Sterimol/B4: 5.20653	Sterimol/L: 15.3245

Surface and Volume Properties
Accessible surface: 477.455	Positive charged surface: 268.779	Negative charged surface: 208.677	Volume: 233.875
Hydrophobic surface: 280.263	Hydrophilic surface: 197.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00375933
ASINEX-ZINC04833002