MMsINC Database Search


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MMsINC code: MMs02346801

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccc(cc1CCCC(O)=O)C

InChI:

InChI=1/C12H16O3/c1-9-6-7-11(15-2)10(8-9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8292 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.02374	SlogP: 2.41089	Reactive groups: 0

Topological Properties
Globularity: 0.0840358	Sterimol/B1: 2.33885	Sterimol/B2: 3.32558	Sterimol/B3: 3.43547
Sterimol/B4: 8.16129	Sterimol/L: 13.0839

Surface and Volume Properties
Accessible surface: 449.838	Positive charged surface: 309.925	Negative charged surface: 139.912	Volume: 210.75
Hydrophobic surface: 349.53	Hydrophilic surface: 100.308

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02346802
NCID-ZINC01722300