MMsINC Database Search


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

MMsINC code: MMs02309371

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

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

InChI:

InChI=1/C17H18O4/c1-2-20-17(19)16(18)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11,16,18H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5122 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.70956	SlogP: 3.224	Reactive groups: 0

Topological Properties
Globularity: 0.0571227	Sterimol/B1: 2.20877	Sterimol/B2: 3.39324	Sterimol/B3: 3.78893
Sterimol/B4: 7.56595	Sterimol/L: 16.89

Surface and Volume Properties
Accessible surface: 567.352	Positive charged surface: 342.492	Negative charged surface: 224.86	Volume: 281.5
Hydrophobic surface: 459.413	Hydrophilic surface: 107.939

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.