MMsINC Database Search


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

MMsINC code: MMs00008450

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OCCc1ccc(cc1)C

InChI:

InChI=1/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5726 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.69129	SlogP: 1.52979	Reactive groups: 0

Topological Properties
Globularity: 0.072636	Sterimol/B1: 2.29411	Sterimol/B2: 3.14377	Sterimol/B3: 3.61676
Sterimol/B4: 3.61868	Sterimol/L: 11.7468

Surface and Volume Properties
Accessible surface: 350.107	Positive charged surface: 228.331	Negative charged surface: 121.775	Volume: 151.25
Hydrophobic surface: 296.199	Hydrophilic surface: 53.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.