MMsINC Database Search


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

MMsINC code: MMs02741965

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1cc(cc(O)c1)CCc1ccccc1

InChI:

InChI=1/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7032 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.15228	SlogP: 2.88294	Reactive groups: 0

Topological Properties
Globularity: 0.0265432	Sterimol/B1: 2.48643	Sterimol/B2: 2.94633	Sterimol/B3: 4.15674
Sterimol/B4: 4.15709	Sterimol/L: 14.2449

Surface and Volume Properties
Accessible surface: 453.326	Positive charged surface: 266.247	Negative charged surface: 187.079	Volume: 219.875
Hydrophobic surface: 349.624	Hydrophilic surface: 103.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.