MMsINC Database Search


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MMsINC code: MMs00022216

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(C)c1cccc(O)c1C=O

InChI:

InChI=1/C8H8O3/c1-11-8-4-2-3-7(10)6(8)5-9/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2235 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.07942	SlogP: 1.2133	Reactive groups: 1

Topological Properties
Globularity: 0.0252058	Sterimol/B1: 2.36263	Sterimol/B2: 2.38612	Sterimol/B3: 4.06397
Sterimol/B4: 4.92658	Sterimol/L: 10.0739

Surface and Volume Properties
Accessible surface: 327.508	Positive charged surface: 229.114	Negative charged surface: 98.3937	Volume: 142.625
Hydrophobic surface: 224.808	Hydrophilic surface: 102.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.