MMsINC Database Search


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

MMsINC code: MMs03093201

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

OC1(c2c(cccc2)C2(C)C1(C)C(C)=C2C)C(OC)=O

InChI:

InChI=1/C17H20O3/c1-10-11(2)16(4)15(10,3)12-8-6-7-9-13(12)17(16,19)14(18)20-5/h6-9,19H,1-5H3/t15-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.463 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.41143	SlogP: 2.9863	Reactive groups: 0

Topological Properties
Globularity: 0.3835	Sterimol/B1: 2.15508	Sterimol/B2: 2.94429	Sterimol/B3: 5.21807
Sterimol/B4: 8.56873	Sterimol/L: 11.6232

Surface and Volume Properties
Accessible surface: 468.725	Positive charged surface: 311.7	Negative charged surface: 157.024	Volume: 268.25
Hydrophobic surface: 388.514	Hydrophilic surface: 80.211

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.