MMsINC Database Search


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

MMsINC code: MMs00457465

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(C(=O)c1cc(O)ccc1)C1CC2CC1(CC2(C)C)C

InChI:

InChI=1/C17H22O3/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-5-4-6-13(18)7-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.939 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -4.20774	SlogP: 3.7638	Reactive groups: 0

Topological Properties
Globularity: 0.082119	Sterimol/B1: 3.30534	Sterimol/B2: 4.09369	Sterimol/B3: 4.20591
Sterimol/B4: 4.37453	Sterimol/L: 15.3266

Surface and Volume Properties
Accessible surface: 509.096	Positive charged surface: 329.234	Negative charged surface: 179.863	Volume: 277.5
Hydrophobic surface: 378.983	Hydrophilic surface: 130.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.