MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ACROSORGANICS-ZINC00388239

MMsINC code: MMs00006914

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

OC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/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)=37.606 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: 0.0283562	Sterimol/B1: 2.50391	Sterimol/B2: 2.51495	Sterimol/B3: 4.03148
Sterimol/B4: 4.39303	Sterimol/L: 10.5202

Surface and Volume Properties
Accessible surface: 336.96	Positive charged surface: 204.746	Negative charged surface: 132.214	Volume: 151.875
Hydrophobic surface: 251.972	Hydrophilic surface: 84.988

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00006915
ACROSORGANICS-ZINC00388239