MMsINC Database Search


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MMsINC code: MMs02254008

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

OC(=O)C(C(Cc1ccccc1C)c1ccccc1)CC(O)=O

InChI:

InChI=1/C19H20O4/c1-13-7-5-6-10-15(13)11-16(14-8-3-2-4-9-14)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7979 kcal/mol

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

Topological Properties
Globularity: 0.316937	Sterimol/B1: 2.12764	Sterimol/B2: 2.73456	Sterimol/B3: 6.79518
Sterimol/B4: 6.89123	Sterimol/L: 14.1266

Surface and Volume Properties
Accessible surface: 514.2	Positive charged surface: 300.056	Negative charged surface: 214.143	Volume: 303.25
Hydrophobic surface: 379.632	Hydrophilic surface: 134.568

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

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Ions/Tautomers related molecules

MMs02254009
NCID-ZINC01600919