MMsINC Database Search


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

MMsINC code: MMs00022606

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C)c1ccc(cc1)CCCC

InChI:

InChI=1/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9474 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.71673	SlogP: 3.23177	Reactive groups: 0

Topological Properties
Globularity: 0.0646364	Sterimol/B1: 2.21298	Sterimol/B2: 2.89125	Sterimol/B3: 4.2944
Sterimol/B4: 4.38657	Sterimol/L: 14.6203

Surface and Volume Properties
Accessible surface: 423.602	Positive charged surface: 267.776	Negative charged surface: 155.826	Volume: 197.625
Hydrophobic surface: 358.746	Hydrophilic surface: 64.856

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.