MMsINC Database Search


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MMsINC code: MMs00003577

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

Oc1cc(ccc1O)\C=C\C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0134 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.54853	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.00940259	Sterimol/B1: 2.36597	Sterimol/B2: 2.38197	Sterimol/B3: 3.8692
Sterimol/B4: 3.93247	Sterimol/L: 13.9817

Surface and Volume Properties
Accessible surface: 406.926	Positive charged surface: 254.788	Negative charged surface: 152.138	Volume: 178.75
Hydrophobic surface: 262.742	Hydrophilic surface: 144.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.