MMsINC Database Search


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

MMsINC code: MMs02420626

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

OC1C2(C(CC1=O)C=1C(CC2)c2c(cc(O)cc2)CC=1)C

InChI:

InChI=1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3-5,8,13,15,17,19,21H,2,6-7,9H2,1H3/t13-,15+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.193 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.31868	SlogP: 2.70827	Reactive groups: 0

Topological Properties
Globularity: 0.19189	Sterimol/B1: 2.29898	Sterimol/B2: 3.59036	Sterimol/B3: 4.92312
Sterimol/B4: 5.63838	Sterimol/L: 13.447

Surface and Volume Properties
Accessible surface: 484.493	Positive charged surface: 317.538	Negative charged surface: 166.956	Volume: 274.25
Hydrophobic surface: 317.532	Hydrophilic surface: 166.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.