MMsINC Database Search


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MMsINC code: MMs01931265

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

O1C(c2c(cccc2)C1=O)C1C(=O)N(c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C18H12N2O5/c21-15-13(14-11-8-4-5-9-12(11)17(23)25-14)16(22)20(18(24)19-15)10-6-2-1-3-7-10/h1-9,13-14H,(H,19,21,24)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1476 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -4.30061	SlogP: 1.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0846975	Sterimol/B1: 2.98252	Sterimol/B2: 3.91962	Sterimol/B3: 4.68951
Sterimol/B4: 4.93378	Sterimol/L: 16.3688

Surface and Volume Properties
Accessible surface: 525.987	Positive charged surface: 274.04	Negative charged surface: 251.947	Volume: 287.875
Hydrophobic surface: 350.635	Hydrophilic surface: 175.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.