MMsINC Database Search


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MMsINC code: MMs00668503

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O5/c26-21(30-16-17-11-13-20(14-12-17)25(28)29)15-24-23(27)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.933 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -6.20124	SlogP: 3.8527	Reactive groups: 1

Topological Properties
Globularity: 0.0643691	Sterimol/B1: 2.10132	Sterimol/B2: 3.41753	Sterimol/B3: 4.46963
Sterimol/B4: 8.96893	Sterimol/L: 20.2234

Surface and Volume Properties
Accessible surface: 703.454	Positive charged surface: 363.239	Negative charged surface: 340.215	Volume: 377.875
Hydrophobic surface: 541.338	Hydrophilic surface: 162.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.