MMsINC Database Search


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

MMsINC code: MMs02400144

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

OC(=O)CCCC1CC2C(CC1)CCCC2

InChI:

InChI=1/C14H24O2/c15-14(16)7-3-4-11-8-9-12-5-1-2-6-13(12)10-11/h11-13H,1-10H2,(H,15,16)/t11-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4277 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -5.25885	SlogP: 3.8478	Reactive groups: 0

Topological Properties
Globularity: 0.111965	Sterimol/B1: 3.06906	Sterimol/B2: 3.10271	Sterimol/B3: 4.42876
Sterimol/B4: 4.68658	Sterimol/L: 14.8339

Surface and Volume Properties
Accessible surface: 458.283	Positive charged surface: 354.067	Negative charged surface: 104.216	Volume: 240.5
Hydrophobic surface: 358.082	Hydrophilic surface: 100.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02400145
NCID-ZINC04748104