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MMsINC code: MMs01023117

Type: Neutral
Formula: C₁₉H₁₅NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.482 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.67083	SlogP: 3.33	Reactive groups: 0

Topological Properties
Globularity: 0.0128636	Sterimol/B1: 2.68764	Sterimol/B2: 2.97583	Sterimol/B3: 5.18363
Sterimol/B4: 5.23402	Sterimol/L: 17.4463

Surface and Volume Properties
Accessible surface: 547.459	Positive charged surface: 312.936	Negative charged surface: 234.523	Volume: 299.375
Hydrophobic surface: 363.571	Hydrophilic surface: 183.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01023118
CHEMDIV-ZINC06785106