MMsINC Database Search


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

MMsINC code: MMs00838158

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1CCC(CC1(C)C)C(O)c1ccccc1

InChI:

InChI=1/C14H20O2/c1-14(2)10-12(8-9-16-14)13(15)11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0336 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.58167	SlogP: 3.0207	Reactive groups: 0

Topological Properties
Globularity: 0.155962	Sterimol/B1: 3.62509	Sterimol/B2: 3.71741	Sterimol/B3: 4.11166
Sterimol/B4: 4.50418	Sterimol/L: 13.469

Surface and Volume Properties
Accessible surface: 438.188	Positive charged surface: 291.369	Negative charged surface: 146.818	Volume: 232.25
Hydrophobic surface: 360.277	Hydrophilic surface: 77.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.