MMsINC Database Search


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

MMsINC code: MMs03378941

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C)c1cc2c(cc1O)C1(C(CC2=O)C(C)(C)C(=O)CC1)C

InChI:

InChI=1/C18H22O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15,20H,5-6,9H2,1-4H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.099 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.07291	SlogP: 3.2502	Reactive groups: 0

Topological Properties
Globularity: 0.118142	Sterimol/B1: 2.77363	Sterimol/B2: 3.95077	Sterimol/B3: 4.82305
Sterimol/B4: 5.29798	Sterimol/L: 14.1687

Surface and Volume Properties
Accessible surface: 492.995	Positive charged surface: 325.524	Negative charged surface: 167.471	Volume: 290.5
Hydrophobic surface: 318.451	Hydrophilic surface: 174.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.