MMsINC Database Search


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

MMsINC code: MMs02356521

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

OC(=O)C(CCCCc1ccccc1)(CC)C(O)=O

InChI:

InChI=1/C15H20O4/c1-2-15(13(16)17,14(18)19)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3475 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.43072	SlogP: 2.96497	Reactive groups: 0

Topological Properties
Globularity: 0.0761253	Sterimol/B1: 2.31493	Sterimol/B2: 3.46715	Sterimol/B3: 4.21067
Sterimol/B4: 7.0711	Sterimol/L: 15.5285

Surface and Volume Properties
Accessible surface: 511.658	Positive charged surface: 304.977	Negative charged surface: 206.68	Volume: 261.625
Hydrophobic surface: 338.048	Hydrophilic surface: 173.61

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

MMs02356522
NCID-ZINC01734082