MMsINC Database Search


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

MMsINC code: MMs02253988

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

OC(=O)C(C(Cc1ccccc1)c1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C19H20O4/c1-13-7-9-15(10-8-13)16(11-14-5-3-2-4-6-14)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9405 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -3.54129	SlogP: 3.49679	Reactive groups: 0

Topological Properties
Globularity: 0.208933	Sterimol/B1: 3.41746	Sterimol/B2: 3.42115	Sterimol/B3: 5.30458
Sterimol/B4: 6.71802	Sterimol/L: 15.1619

Surface and Volume Properties
Accessible surface: 534.127	Positive charged surface: 321.278	Negative charged surface: 212.849	Volume: 302.625
Hydrophobic surface: 394.379	Hydrophilic surface: 139.748

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

MMs02253989
NCID-ZINC01600909