MMsINC Database Search


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

MMsINC code: MMs02258308

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CCCCCC(O)=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H20O3/c1-2-12-7-9-13(10-8-12)17-11-5-3-4-6-14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6572 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.90747	SlogP: 3.27277	Reactive groups: 0

Topological Properties
Globularity: 0.0213357	Sterimol/B1: 2.11722	Sterimol/B2: 2.70206	Sterimol/B3: 3.50628
Sterimol/B4: 5.0309	Sterimol/L: 18.98

Surface and Volume Properties
Accessible surface: 520.825	Positive charged surface: 358.112	Negative charged surface: 162.712	Volume: 249.25
Hydrophobic surface: 392.855	Hydrophilic surface: 127.97

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

MMs02258309
NCID-ZINC01606334