MMsINC Database Search


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MMsINC code: MMs03541349

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1ccccc1CC=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5964 kcal/mol

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

Topological Properties
Globularity: 0.102597	Sterimol/B1: 2.54093	Sterimol/B2: 2.65889	Sterimol/B3: 2.91329
Sterimol/B4: 5.20828	Sterimol/L: 10.0379

Surface and Volume Properties
Accessible surface: 317.383	Positive charged surface: 187.635	Negative charged surface: 129.748	Volume: 134.125
Hydrophobic surface: 216.358	Hydrophilic surface: 101.025

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.