MMsINC Database Search


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

MMsINC code: MMs03707957

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9416 kcal/mol

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

Topological Properties
Globularity: 0.0564774	Sterimol/B1: 2.20007	Sterimol/B2: 3.36955	Sterimol/B3: 3.72145
Sterimol/B4: 7.55511	Sterimol/L: 16.9042

Surface and Volume Properties
Accessible surface: 561.703	Positive charged surface: 340.582	Negative charged surface: 221.12	Volume: 283.75
Hydrophobic surface: 455.723	Hydrophilic surface: 105.98

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.