MMsINC Database Search


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

MMsINC code: MMs02177499

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC(=O)CCC(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-16(19)12-11-15(13-7-3-1-4-8-13)17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6067 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.47325	SlogP: 3.5179	Reactive groups: 0

Topological Properties
Globularity: 0.155373	Sterimol/B1: 3.5677	Sterimol/B2: 3.76387	Sterimol/B3: 3.81935
Sterimol/B4: 6.72749	Sterimol/L: 14.047

Surface and Volume Properties
Accessible surface: 498.216	Positive charged surface: 270.216	Negative charged surface: 228	Volume: 263.375
Hydrophobic surface: 379.777	Hydrophilic surface: 118.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02177500
MDPI-ZINC03844246