MMsINC Database Search


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

MMsINC code: MMs02356439

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

OC(C(O)=O)(c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16O3/c21-19(22)20(23,17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,23H,(H,21,22)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.725 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.34602	SlogP: 3.9856	Reactive groups: 0

Topological Properties
Globularity: 0.129509	Sterimol/B1: 3.87439	Sterimol/B2: 3.96754	Sterimol/B3: 4.92944
Sterimol/B4: 5.4957	Sterimol/L: 15.2619

Surface and Volume Properties
Accessible surface: 531.908	Positive charged surface: 259.567	Negative charged surface: 262.226	Volume: 295.125
Hydrophobic surface: 430.183	Hydrophilic surface: 101.725

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02356440
NCID-ZINC01734030