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ACROSORGANICS-ZINC00132136

MMsINC code: MMs00004379

Type: Tautomer
Formula: C₁₀H₁₀O₂

SMILES:

O=C(\C=C(\O)/C)c1ccccc1

InChI:

InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,11H,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0008 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.87705	SlogP: 2.3311	Reactive groups: 1

Topological Properties
Globularity: 0.00931658	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 2.86357
Sterimol/B4: 4.70348	Sterimol/L: 12.0936

Surface and Volume Properties
Accessible surface: 362.688	Positive charged surface: 189.597	Negative charged surface: 173.092	Volume: 165.75
Hydrophobic surface: 292.247	Hydrophilic surface: 70.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00004376
ACROSORGANICS-ZINC00132136