MMsINC Database Search


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

MMsINC code: MMs02683666

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)Cc1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c17-15(14-9-5-2-6-10-14)12-19-16(18)11-13-7-3-1-4-8-13/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1215 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.92733	SlogP: 2.65517	Reactive groups: 1

Topological Properties
Globularity: 0.0428438	Sterimol/B1: 3.2498	Sterimol/B2: 3.61711	Sterimol/B3: 3.61947
Sterimol/B4: 4.99601	Sterimol/L: 16.9133

Surface and Volume Properties
Accessible surface: 513.607	Positive charged surface: 289.042	Negative charged surface: 224.564	Volume: 252.125
Hydrophobic surface: 441.52	Hydrophilic surface: 72.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.