MMsINC Database Search


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MMsINC code: MMs00083638

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1CC(=Cc2cc(OC)ccc12)C(O)=O

InChI:

InChI=1/C11H10O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2096 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.11929	SlogP: 1.5556	Reactive groups: 0

Topological Properties
Globularity: 0.015702	Sterimol/B1: 2.50292	Sterimol/B2: 2.635	Sterimol/B3: 3.21852
Sterimol/B4: 4.70587	Sterimol/L: 14.0282

Surface and Volume Properties
Accessible surface: 398.329	Positive charged surface: 266.248	Negative charged surface: 132.081	Volume: 188
Hydrophobic surface: 268.843	Hydrophilic surface: 129.486

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

MMs00083639
ASINEX-ZINC00169407