MMsINC Database Search


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MMsINC code: MMs02515540

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)=68.7758 kcal/mol

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

Topological Properties
Globularity: 0.0931125	Sterimol/B1: 2.47009	Sterimol/B2: 2.51282	Sterimol/B3: 3.34108
Sterimol/B4: 5.84034	Sterimol/L: 11.9298

Surface and Volume Properties
Accessible surface: 386.534	Positive charged surface: 258.455	Negative charged surface: 128.079	Volume: 177.625
Hydrophobic surface: 248.333	Hydrophilic surface: 138.201

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: no related molecules available.