MMsINC Database Search


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MMsINC code: MMs02326110

Type: Neutral
Formula: C₈H₁₀O₃

SMILES:

o1cccc1CC(C(O)=O)C

InChI:

InChI=1/C8H10O3/c1-6(8(9)10)5-7-3-2-4-11-7/h2-4,6H,5H2,1H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.5887 kcal/mol

Physical Properties
Molecular Weight: 154.165 g/mol	logS: -1.25101	SlogP: 1.54277	Reactive groups: 0

Topological Properties
Globularity: 0.104996	Sterimol/B1: 1.969	Sterimol/B2: 2.51827	Sterimol/B3: 3.46558
Sterimol/B4: 4.95532	Sterimol/L: 11.3905

Surface and Volume Properties
Accessible surface: 340.37	Positive charged surface: 195.819	Negative charged surface: 144.551	Volume: 148
Hydrophobic surface: 223.871	Hydrophilic surface: 116.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02326111
NCID-ZINC01695061