MMsINC Database Search


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MMsINC code: MMs00066077

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O(C)c1ccc(cc1)C=1CCC(=O)C=1CC(O)=O

InChI:

InChI=1/C14H14O4/c1-18-10-4-2-9(3-5-10)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8245 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -2.05561	SlogP: 2.2864	Reactive groups: 1

Topological Properties
Globularity: 0.0978883	Sterimol/B1: 2.91589	Sterimol/B2: 3.6585	Sterimol/B3: 4.51048
Sterimol/B4: 5.53342	Sterimol/L: 13.6845

Surface and Volume Properties
Accessible surface: 463.27	Positive charged surface: 304.84	Negative charged surface: 158.43	Volume: 234.75
Hydrophobic surface: 329.497	Hydrophilic surface: 133.773

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

MMs00066078
ASINEX-ZINC00054521