MMsINC Database Search


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

MMsINC code: MMs02758255

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1ccc(cc1)COC(=O)C(O)Cc1ccccc1

InChI:

InChI=1/C17H18O4/c1-20-15-9-7-14(8-10-15)12-21-17(19)16(18)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9669 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.44382	SlogP: 2.60837	Reactive groups: 0

Topological Properties
Globularity: 0.060647	Sterimol/B1: 2.65267	Sterimol/B2: 2.81929	Sterimol/B3: 4.53892
Sterimol/B4: 7.01068	Sterimol/L: 17.1653

Surface and Volume Properties
Accessible surface: 559.536	Positive charged surface: 352.853	Negative charged surface: 206.683	Volume: 282.25
Hydrophobic surface: 472.035	Hydrophilic surface: 87.501

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

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.