MMsINC Database Search


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

MMsINC code: MMs01733435

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)c1cc(CC)c(O)cc1O

InChI:

InChI=1/C17H18O4/c1-3-12-9-14(17(20)10-15(12)18)16(19)8-11-4-6-13(21-2)7-5-11/h4-7,9-10,18,20H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7876 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.52133	SlogP: 3.09414	Reactive groups: 0

Topological Properties
Globularity: 0.0532168	Sterimol/B1: 2.33264	Sterimol/B2: 3.64224	Sterimol/B3: 3.7627
Sterimol/B4: 6.87462	Sterimol/L: 16.8682

Surface and Volume Properties
Accessible surface: 535.537	Positive charged surface: 363.114	Negative charged surface: 172.423	Volume: 281.375
Hydrophobic surface: 401.203	Hydrophilic surface: 134.334

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

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.