MMsINC Database Search


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MMsINC code: MMs00003583

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.709 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.54853	SlogP: 1.4986	Reactive groups: 0

Topological Properties
Globularity: 0.0107905	Sterimol/B1: 1.969	Sterimol/B2: 2.35608	Sterimol/B3: 2.39296
Sterimol/B4: 6.78245	Sterimol/L: 12.9151

Surface and Volume Properties
Accessible surface: 398.71	Positive charged surface: 242.338	Negative charged surface: 156.372	Volume: 180
Hydrophobic surface: 238.67	Hydrophilic surface: 160.04

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00003584
ACROSORGANICS-ZINC00058258