MMsINC Database Search


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

MMsINC code: MMs02335075

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

OC(=O)C(Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C12H14O4/c13-11(14)7-6-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8862 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -1.25176	SlogP: 1.79467	Reactive groups: 0

Topological Properties
Globularity: 0.0837194	Sterimol/B1: 2.40402	Sterimol/B2: 3.77217	Sterimol/B3: 3.98329
Sterimol/B4: 4.34218	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 432.476	Positive charged surface: 266.262	Negative charged surface: 166.215	Volume: 209.875
Hydrophobic surface: 270.376	Hydrophilic surface: 162.1

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02335076
NCID-ZINC01706618