MMsINC Database Search


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

MMsINC code: MMs02480136

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C17H16O3/c1-13(17(18)19)20-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-13H,1H3,(H,18,19)/b8-7-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.175 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.63249	SlogP: 3.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0843022	Sterimol/B1: 2.1094	Sterimol/B2: 4.19359	Sterimol/B3: 4.95932
Sterimol/B4: 5.71101	Sterimol/L: 14.9727

Surface and Volume Properties
Accessible surface: 507.88	Positive charged surface: 294.066	Negative charged surface: 213.814	Volume: 266.75
Hydrophobic surface: 387.166	Hydrophilic surface: 120.714

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

MMs02480137
NCID-ZINC05607761