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MMsINC code: MMs00737883

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)c2ccc(cc2)-c2ccccc2)c1)C(O)=O

InChI:

InChI=1/C21H15NO5/c23-19(15-8-6-14(7-9-15)13-4-2-1-3-5-13)22-18-11-16(20(24)25)10-17(12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6046 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -5.72005	SlogP: 4.0023	Reactive groups: 0

Topological Properties
Globularity: 0.0125946	Sterimol/B1: 2.5135	Sterimol/B2: 2.96906	Sterimol/B3: 4.88324
Sterimol/B4: 5.43156	Sterimol/L: 19.4887

Surface and Volume Properties
Accessible surface: 610.527	Positive charged surface: 303.325	Negative charged surface: 296.387	Volume: 329.625
Hydrophobic surface: 382.175	Hydrophilic surface: 228.352

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

MMs00737884
CHEMBRIDGE-ZINC02896438