MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01073602

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

OC(=O)CC(CC(=O)C)c1ccccc1

InChI:

InChI=1/C12H14O3/c1-9(13)7-11(8-12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6017 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.39286	SlogP: 2.224	Reactive groups: 1

Topological Properties
Globularity: 0.179965	Sterimol/B1: 2.24718	Sterimol/B2: 3.67015	Sterimol/B3: 3.75669
Sterimol/B4: 6.90123	Sterimol/L: 12.3715

Surface and Volume Properties
Accessible surface: 419.3	Positive charged surface: 253.07	Negative charged surface: 166.23	Volume: 206
Hydrophobic surface: 304.256	Hydrophilic surface: 115.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01073603
CHEMSTAR-ZINC00192683