MMsINC Database Search


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

MMsINC code: MMs02675228

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(C(C)(C)C)c1ccccc1)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C19H20O4/c1-19(2,3)16(13-9-5-4-6-10-13)23-18(22)15-12-8-7-11-14(15)17(20)21/h4-12,16H,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9073 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.43643	SlogP: 4.4245	Reactive groups: 0

Topological Properties
Globularity: 0.231479	Sterimol/B1: 3.14569	Sterimol/B2: 3.33339	Sterimol/B3: 5.69958
Sterimol/B4: 6.39323	Sterimol/L: 13.7226

Surface and Volume Properties
Accessible surface: 547.39	Positive charged surface: 315.638	Negative charged surface: 231.752	Volume: 306
Hydrophobic surface: 405.764	Hydrophilic surface: 141.626

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

MMs02675229
PUBCHEM-ZINC00399629