MMsINC Database Search


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

MMsINC code: MMs03612135

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(Cc1ccc(cc1)C)c1ccccc1\C=C\C(O)=O

InChI:

InChI=1/C17H16O3/c1-13-6-8-14(9-7-13)12-20-16-5-3-2-4-15(16)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1047 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.1523	SlogP: 3.93822	Reactive groups: 0

Topological Properties
Globularity: 0.0569544	Sterimol/B1: 3.61571	Sterimol/B2: 3.62128	Sterimol/B3: 5.45382
Sterimol/B4: 6.63032	Sterimol/L: 14.8075

Surface and Volume Properties
Accessible surface: 539.179	Positive charged surface: 295.284	Negative charged surface: 243.895	Volume: 271.125
Hydrophobic surface: 432.42	Hydrophilic surface: 106.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03612136
PUBCHEM-ZINC06204533