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MMsINC code: MMs01023118

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(=O)[O-])C(=CC1=O)C

InChI:

InChI=1/C19H15NO5/c1-11-8-17(21)25-18-14(11)6-7-16-15(18)9-20(10-24-16)13-4-2-12(3-5-13)19(22)23/h2-8H,9-10H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6639 kcal/mol

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.93128	SlogP: 1.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0314921	Sterimol/B1: 2.51542	Sterimol/B2: 4.20059	Sterimol/B3: 4.95428
Sterimol/B4: 5.54016	Sterimol/L: 17.5453

Surface and Volume Properties
Accessible surface: 556.909	Positive charged surface: 296.68	Negative charged surface: 260.228	Volume: 301.625
Hydrophobic surface: 383.022	Hydrophilic surface: 173.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01023117
CHEMDIV-ZINC06785106