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ACROSORGANICS-ZINC00157322

MMsINC code: MMs00005635

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

OC(=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6269 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.30212	SlogP: 2.00164	Reactive groups: 0

Topological Properties
Globularity: 0.03046	Sterimol/B1: 2.49416	Sterimol/B2: 2.51144	Sterimol/B3: 4.31829
Sterimol/B4: 4.74911	Sterimol/L: 9.86739

Surface and Volume Properties
Accessible surface: 340.483	Positive charged surface: 206.665	Negative charged surface: 133.818	Volume: 152.875
Hydrophobic surface: 256.37	Hydrophilic surface: 84.113

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

MMs00005636
ACROSORGANICS-ZINC00157322