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ACROSORGANICS-ZINC06662266

MMsINC code: MMs00019113

Type: Tautomer
Formula: C₁₁H₁₂O₂

SMILES:

O=C(Cc1ccccc1)CC(=O)C

InChI:

InChI=1/C11H12O2/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3417 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.97189	SlogP: 1.77727	Reactive groups: 1

Topological Properties
Globularity: 0.088791	Sterimol/B1: 2.96619	Sterimol/B2: 3.61881	Sterimol/B3: 3.62243
Sterimol/B4: 3.87969	Sterimol/L: 13.1563

Surface and Volume Properties
Accessible surface: 393.475	Positive charged surface: 243.198	Negative charged surface: 150.277	Volume: 181.375
Hydrophobic surface: 335.285	Hydrophilic surface: 58.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00019112
ACROSORGANICS-ZINC06662266