MMsINC Database Search


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MMsINC code: MMs03147468

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(ccc1C=O)CO

InChI:

InChI=1/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4026 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -0.80006	SlogP: 0.9634	Reactive groups: 1

Topological Properties
Globularity: 0.0403891	Sterimol/B1: 2.18243	Sterimol/B2: 2.58798	Sterimol/B3: 2.9822
Sterimol/B4: 5.18067	Sterimol/L: 10.8346

Surface and Volume Properties
Accessible surface: 331.366	Positive charged surface: 212.377	Negative charged surface: 118.99	Volume: 142.875
Hydrophobic surface: 162.404	Hydrophilic surface: 168.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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.