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ACROSORGANICS-ZINC00132136

MMsINC code: MMs00004377

Type: Tautomer
Formula: C₁₀H₁₀O₂

SMILES:

O=C(CC(=O)C)c1ccccc1

InChI:

InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.91042	SlogP: 1.8484	Reactive groups: 1

Topological Properties
Globularity: 0.016797	Sterimol/B1: 2.37529	Sterimol/B2: 2.37563	Sterimol/B3: 3.66234
Sterimol/B4: 4.13227	Sterimol/L: 12.3438

Surface and Volume Properties
Accessible surface: 366.131	Positive charged surface: 206.528	Negative charged surface: 159.603	Volume: 164
Hydrophobic surface: 299.533	Hydrophilic surface: 66.598

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

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Parent related molecule:

MMs00004376
ACROSORGANICS-ZINC00132136