MMsINC Database Search


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MMsINC code: MMs02886971

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1c(cccc1C)C=O

InChI:

InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0799 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.18951	SlogP: 1.51312	Reactive groups: 1

Topological Properties
Globularity: 0.0312112	Sterimol/B1: 2.10982	Sterimol/B2: 2.5028	Sterimol/B3: 3.32321
Sterimol/B4: 5.12311	Sterimol/L: 10.002

Surface and Volume Properties
Accessible surface: 312.604	Positive charged surface: 189.685	Negative charged surface: 122.919	Volume: 135.25
Hydrophobic surface: 215.436	Hydrophilic surface: 97.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.