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MMsINC code: MMs00794447

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)Cc2c3c(ccc2)cccc3)c1)C(O)=O

InChI:

InChI=1/C20H15NO5/c22-18(11-13-6-3-5-12-4-1-2-7-17(12)13)21-16-9-14(19(23)24)8-15(10-16)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7557 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -5.23302	SlogP: 3.41737	Reactive groups: 0

Topological Properties
Globularity: 0.0846821	Sterimol/B1: 3.07952	Sterimol/B2: 3.53789	Sterimol/B3: 5.04722
Sterimol/B4: 6.6726	Sterimol/L: 16.518

Surface and Volume Properties
Accessible surface: 588.624	Positive charged surface: 325.391	Negative charged surface: 254.334	Volume: 315.75
Hydrophobic surface: 359.139	Hydrophilic surface: 229.485

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00794448
CHEMBRIDGE-ZINC04828596