MMsINC Database Search


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MMsINC code: MMs00112219

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/h3-8,15H,1-2H3,(H,16,17)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8435 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.66041	SlogP: 3.3596	Reactive groups: 0

Topological Properties
Globularity: 0.042193	Sterimol/B1: 2.35586	Sterimol/B2: 3.7117	Sterimol/B3: 4.88566
Sterimol/B4: 5.1328	Sterimol/L: 15.2821

Surface and Volume Properties
Accessible surface: 480.818	Positive charged surface: 284.546	Negative charged surface: 190.711	Volume: 234.25
Hydrophobic surface: 288.326	Hydrophilic surface: 192.492

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00112220
ASINEX-ZINC00296249