MMsINC Database Search


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

MMsINC code: MMs02886376

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)Cc1ccccc1)C\C=C\CCC

InChI:

InChI=1/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h4-10H,2-3,11-12H2,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4074 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.68515	SlogP: 3.12857	Reactive groups: 1

Topological Properties
Globularity: 0.0369045	Sterimol/B1: 2.87195	Sterimol/B2: 3.35828	Sterimol/B3: 3.66991
Sterimol/B4: 4.07323	Sterimol/L: 17.4923

Surface and Volume Properties
Accessible surface: 505.171	Positive charged surface: 341.304	Negative charged surface: 163.867	Volume: 238.875
Hydrophobic surface: 419.415	Hydrophilic surface: 85.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.