MMsINC Database Search


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

MMsINC code: MMs02690666

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O1c2cc(cc3CC(OC(CC1(C)C)c23)O)C

InChI:

InChI=1/C14H18O3/c1-8-4-9-6-12(15)16-11-7-14(2,3)17-10(5-8)13(9)11/h4-5,11-12,15H,6-7H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7679 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.89247	SlogP: 2.58379	Reactive groups: 0

Topological Properties
Globularity: 0.133233	Sterimol/B1: 2.47922	Sterimol/B2: 3.03711	Sterimol/B3: 3.5794
Sterimol/B4: 8.65495	Sterimol/L: 11.7711

Surface and Volume Properties
Accessible surface: 449.233	Positive charged surface: 307.586	Negative charged surface: 141.647	Volume: 231.125
Hydrophobic surface: 343.493	Hydrophilic surface: 105.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.