MMsINC Database Search


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

MMsINC code: MMs00702441

Type: Neutral
Formula: C₁₄H₂₄O₃

SMILES:

OC1CC(CCCCC)C(C(OC)=O)C(=C1)C

InChI:

InChI=1/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2614 kcal/mol

Physical Properties
Molecular Weight: 240.343 g/mol	logS: -3.51735	SlogP: 2.683	Reactive groups: 0

Topological Properties
Globularity: 0.0551412	Sterimol/B1: 2.92281	Sterimol/B2: 3.10839	Sterimol/B3: 5.01591
Sterimol/B4: 6.47684	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 503.832	Positive charged surface: 389.569	Negative charged surface: 114.263	Volume: 255.75
Hydrophobic surface: 394.102	Hydrophilic surface: 109.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.