MMsINC Database Search


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MMsINC code: MMs02742307

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1ccc(cc1)CC=O

InChI:

InChI=1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1018 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.09051	SlogP: 1.13357	Reactive groups: 1

Topological Properties
Globularity: 0.0818825	Sterimol/B1: 2.42717	Sterimol/B2: 2.48107	Sterimol/B3: 3.09929
Sterimol/B4: 4.84755	Sterimol/L: 10.7419

Surface and Volume Properties
Accessible surface: 318.244	Positive charged surface: 196.032	Negative charged surface: 122.212	Volume: 134.375
Hydrophobic surface: 206.299	Hydrophilic surface: 111.945

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.