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MMsINC code: MMs02844685

Type: Ionized
Formula: C₁₉H₁₆NO₅-

SMILES:

O(C)c1cc2c(n(C(=O)c3ccccc3O)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H17NO5/c1-11-14(10-18(22)23)15-9-12(25-2)7-8-16(15)20(11)19(24)13-5-3-4-6-17(13)21/h3-9,21H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8432 kcal/mol

Physical Properties
Molecular Weight: 338.339 g/mol	logS: -4.01714	SlogP: 1.64479	Reactive groups: 0

Topological Properties
Globularity: 0.0910434	Sterimol/B1: 2.10581	Sterimol/B2: 3.56308	Sterimol/B3: 3.70832
Sterimol/B4: 10.2514	Sterimol/L: 14.1384

Surface and Volume Properties
Accessible surface: 560.716	Positive charged surface: 318.342	Negative charged surface: 238.304	Volume: 313
Hydrophobic surface: 413.323	Hydrophilic surface: 147.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02844684
PUBCHEM-ZINC02003011