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MMsINC code: MMs02361378

Type: Ionized
Formula: C₁₉H₁₈O₄-2

SMILES:

O=C([O-])C(CCc1ccccc1)(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H20O4/c20-17(21)19(18(22)23,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7429 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.42334	SlogP: 0.73814	Reactive groups: 0

Topological Properties
Globularity: 0.116399	Sterimol/B1: 2.20263	Sterimol/B2: 3.71233	Sterimol/B3: 4.1867
Sterimol/B4: 6.68704	Sterimol/L: 16.2415

Surface and Volume Properties
Accessible surface: 553.419	Positive charged surface: 279.951	Negative charged surface: 273.469	Volume: 304.375
Hydrophobic surface: 439.595	Hydrophilic surface: 113.824

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

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:

Parent related molecule:

MMs02361377
NCID-ZINC01748083