MMsINC Database Search


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

MMsINC code: MMs02253771

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

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

InChI:

InChI=1/C18H18O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2376 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.06737	SlogP: 3.18837	Reactive groups: 0

Topological Properties
Globularity: 0.26434	Sterimol/B1: 3.52572	Sterimol/B2: 4.32401	Sterimol/B3: 4.91509
Sterimol/B4: 5.96609	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 505.33	Positive charged surface: 294.382	Negative charged surface: 210.948	Volume: 285.75
Hydrophobic surface: 365.26	Hydrophilic surface: 140.07

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02253772
NCID-ZINC01600686