MMsINC Database Search


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

MMsINC code: MMs02243322

Type: Neutral
Formula: C₁₅H₂₁ClO

SMILES:

Clc1ccc(cc1)\C=C\C(O)CCCCCC

InChI:

InChI=1/C15H21ClO/c1-2-3-4-5-6-15(17)12-9-13-7-10-14(16)11-8-13/h7-12,15,17H,2-6H2,1H3/b12-9+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7006 kcal/mol

Physical Properties
Molecular Weight: 252.785 g/mol	logS: -4.98587	SlogP: 4.6845	Reactive groups: 0

Topological Properties
Globularity: 0.0291818	Sterimol/B1: 2.89781	Sterimol/B2: 3.81993	Sterimol/B3: 3.97448
Sterimol/B4: 3.98839	Sterimol/L: 19.3765

Surface and Volume Properties
Accessible surface: 545.394	Positive charged surface: 327.4	Negative charged surface: 217.994	Volume: 269.375
Hydrophobic surface: 478.089	Hydrophilic surface: 67.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.