MMsINC Database Search


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

MMsINC code: MMs00097345

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1ccc(cc1)C1(CCCC1)C(O)=O

InChI:

InChI=1/C12H14O3/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6,13H,1-2,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7677 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.38574	SlogP: 2.2886	Reactive groups: 0

Topological Properties
Globularity: 0.149051	Sterimol/B1: 3.43108	Sterimol/B2: 3.4312	Sterimol/B3: 3.77049
Sterimol/B4: 5.095	Sterimol/L: 11.5205

Surface and Volume Properties
Accessible surface: 401.205	Positive charged surface: 251.757	Negative charged surface: 149.448	Volume: 199.5
Hydrophobic surface: 278.155	Hydrophilic surface: 123.05

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00097346
ASINEX-ZINC00241531