MMsINC Database Search


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MMsINC code: MMs00021257

Type: Neutral
Formula: C₈H₈O₂

SMILES:

O(Cc1ccccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4769 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.66289	SlogP: 1.626	Reactive groups: 0

Topological Properties
Globularity: 0.0685968	Sterimol/B1: 2.89536	Sterimol/B2: 3.07561	Sterimol/B3: 3.6175
Sterimol/B4: 3.61759	Sterimol/L: 11.2325

Surface and Volume Properties
Accessible surface: 332.338	Positive charged surface: 189.026	Negative charged surface: 143.312	Volume: 136.25
Hydrophobic surface: 240.209	Hydrophilic surface: 92.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.