MMsINC Database Search


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MMsINC code: MMs00049636

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1ccc(cc1C=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0296 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.50296	SlogP: 1.51312	Reactive groups: 1

Topological Properties
Globularity: 0.0271354	Sterimol/B1: 2.03486	Sterimol/B2: 2.49589	Sterimol/B3: 3.67258
Sterimol/B4: 4.7172	Sterimol/L: 9.82355

Surface and Volume Properties
Accessible surface: 315.08	Positive charged surface: 195.212	Negative charged surface: 119.868	Volume: 134.75
Hydrophobic surface: 216.656	Hydrophilic surface: 98.424

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.