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ACROSORGANICS-ZINC00396332

MMsINC code: MMs00007527

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

OC(=O)c1ccccc1CC

InChI:

InChI=1/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.34342	SlogP: 1.94717	Reactive groups: 0

Topological Properties
Globularity: 0.101315	Sterimol/B1: 2.19522	Sterimol/B2: 3.17992	Sterimol/B3: 3.5009
Sterimol/B4: 5.96834	Sterimol/L: 9.91309

Surface and Volume Properties
Accessible surface: 334.92	Positive charged surface: 201.042	Negative charged surface: 133.878	Volume: 151.5
Hydrophobic surface: 235.826	Hydrophilic surface: 99.094

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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Ions/Tautomers related molecules

MMs00007528
ACROSORGANICS-ZINC00396332